N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide;4-fluoro-N-[2-[4-(10-methoxyundec-10-enoxy)phenyl]-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide;methane;methyl 2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-oxoacetate;methyl 9-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]nonanoate

C140H132F30N4O18S — CID 158601972

IUPACN-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide;4-fluoro-N-[2-[4-(10-methoxyundec-10-enoxy)phenyl]-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide;methane;methyl 2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-oxoacetate;methyl 9-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]nonanoate
SMILESC.C.C=C(CCCCCCCCCOc1ccc(CC(NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1)OC.C=S(C)(=O)c1cccc(C(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(F)c(OC)c2)c1.COC(=O)C(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)c(OC)c1.COC(=O)CCCCCCCCOc1ccc(CC(NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C42H41F10NO5.C40H37F10NO6.C31H26F5NO3S.C25H20F5NO4.2CH4/c1-28(55-2)12-8-6-4-3-5-7-9-23-56-33-20-17-29(18-21-33)27-39(31-13-10-15-34(25-31)57-41(47,48)49,32-14-11-16-35(26-32)58-42(50,51)52)53-38(54)30-19-22-37(43)36(24-30)40(44,45)46;1-54-35(52)14-6-4-2-3-5-7-21-55-30-18-15-26(16-19-30)25-37(28-10-8-12-31(23-28)56-39(45,46)47,29-11-9-13-32(24-29)57-40(48,49)50)51-36(53)27-17-20-34(41)33(22-27)38(42,43)44;1-40-28-18-22(12-13-27(28)33)30(19-20-8-5-4-6-9-20,23-15-24(31(34,35)36)17-25(32)16-23)37-29(38)21-10-7-11-26(14-21)41(2,3)39;1-34-21-13-16(8-9-20(21)27)24(31-22(32)23(33)35-2,14-15-6-4-3-5-7-15)17-10-18(25(28,29)30)12-19(26)11-17;;/h10-11,13-22,24-26H,1,3-9,12,23,27H2,2H3,(H,53,54);8-13,15-20,22-24H,2-7,14,21,25H2,1H3,(H,51,53);4-18H,2,19H2,1,3H3,(H,37,38);3-13H,14H2,1-2H3,(H,31,32);2*1H4/t;;30-,41?;24-;;/m..11../s1
InChIKeyHVSZFWMXJAVFFQ-JIOVBFISSA-N
MW2760.61 g/mol
LogP35.71
Rot. Bonds52

About N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide;4-fluoro-N-[2-[4-(10-methoxyundec-10-enoxy)phenyl]-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide;methane;methyl 2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-oxoacetate;methyl 9-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]nonanoate

N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide;4-fluoro-N-[2-[4-(10-methoxyundec-10-enoxy)phenyl]-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide;methane;methyl 2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-oxoacetate;methyl 9-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]nonanoate (PubChem CID 158601972) has the molecular formula C140H132F30N4O18S and a molecular weight of 2760.61 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide;4-fluoro-N-[2-[4-(10-methoxyundec-10-enoxy)phenyl]-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide;methane;methyl 2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-oxoacetate;methyl 9-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]nonanoate.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide;4-fluoro-N-[2-[4-(10-methoxyundec-10-enoxy)phenyl]-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide;methane;methyl 2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-oxoacetate;methyl 9-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]nonanoate
PubChem CID158601972
Molecular FormulaC140H132F30N4O18S
Molecular Weight2760.61 g/mol
Exact Mass2758.88
IUPAC NameN-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide;4-fluoro-N-[2-[4-(10-methoxyundec-10-enoxy)phenyl]-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide;methane;methyl 2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-oxoacetate;methyl 9-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]nonanoate
SMILESC.C.C=C(CCCCCCCCCOc1ccc(CC(NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1)OC.C=S(C)(=O)c1cccc(C(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(F)c(OC)c2)c1.COC(=O)C(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)c(OC)c1.COC(=O)CCCCCCCCOc1ccc(CC(NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C42H41F10NO5.C40H37F10NO6.C31H26F5NO3S.C25H20F5NO4.2CH4/c1-28(55-2)12-8-6-4-3-5-7-9-23-56-33-20-17-29(18-21-33)27-39(31-13-10-15-34(25-31)57-41(47,48)49,32-14-11-16-35(26-32)58-42(50,51)52)53-38(54)30-19-22-37(43)36(24-30)40(44,45)46;1-54-35(52)14-6-4-2-3-5-7-21-55-30-18-15-26(16-19-30)25-37(28-10-8-12-31(23-28)56-39(45,46)47,29-11-9-13-32(24-29)57-40(48,49)50)51-36(53)27-17-20-34(41)33(22-27)38(42,43)44;1-40-28-18-22(12-13-27(28)33)30(19-20-8-5-4-6-9-20,23-15-24(31(34,35)36)17-25(32)16-23)37-29(38)21-10-7-11-26(14-21)41(2,3)39;1-34-21-13-16(8-9-20(21)27)24(31-22(32)23(33)35-2,14-15-6-4-3-5-7-15)17-10-18(25(28,29)30)12-19(26)11-17;;/h10-11,13-22,24-26H,1,3-9,12,23,27H2,2H3,(H,53,54);8-13,15-20,22-24H,2-7,14,21,25H2,1H3,(H,51,53);4-18H,2,19H2,1,3H3,(H,37,38);3-13H,14H2,1-2H3,(H,31,32);2*1H4/t;;30-,41?;24-;;/m..11../s1
InChIKeyHVSZFWMXJAVFFQ-JIOVBFISSA-N
XLogP35.71
TPSA269.14 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds52
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002760.61
LogP ≤ 535.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide;4-fluoro-N-[2-[4-(10-methoxyundec-10-enoxy)phenyl]-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide;methane;methyl 2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-oxoacetate;methyl 9-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]nonanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide;4-fluoro-N-[2-[4-(10-methoxyundec-10-enoxy)phenyl]-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide;methane;methyl 2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-oxoacetate;methyl 9-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]nonanoate?
The IUPAC name of N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide;4-fluoro-N-[2-[4-(10-methoxyundec-10-enoxy)phenyl]-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide;methane;methyl 2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-oxoacetate;methyl 9-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]nonanoate (CID 158601972) is N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide;4-fluoro-N-[2-[4-(10-methoxyundec-10-enoxy)phenyl]-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide;methane;methyl 2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-oxoacetate;methyl 9-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]nonanoate.
What is the SMILES notation for N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide;4-fluoro-N-[2-[4-(10-methoxyundec-10-enoxy)phenyl]-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide;methane;methyl 2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-oxoacetate;methyl 9-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]nonanoate?
The canonical SMILES for N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide;4-fluoro-N-[2-[4-(10-methoxyundec-10-enoxy)phenyl]-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide;methane;methyl 2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-oxoacetate;methyl 9-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]nonanoate is C.C.C=C(CCCCCCCCCOc1ccc(CC(NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1)OC.C=S(C)(=O)c1cccc(C(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(F)c(OC)c2)c1.COC(=O)C(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)c(OC)c1.COC(=O)CCCCCCCCOc1ccc(CC(NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1.
What is the InChIKey of N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide;4-fluoro-N-[2-[4-(10-methoxyundec-10-enoxy)phenyl]-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide;methane;methyl 2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-oxoacetate;methyl 9-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]nonanoate?
The InChIKey is HVSZFWMXJAVFFQ-JIOVBFISSA-N. The full InChI is InChI=1S/C42H41F10NO5.C40H37F10NO6.C31H26F5NO3S.C25H20F5NO4.2CH4/c1-28(55-2)12-8-6-4-3-5-7-9-23-56-33-20-17-29(18-21-33)27-39(31-13-10-15-34(25-31)57-41(47,48)49,32-14-11-16-35(26-32)58-42(50,51)52)53-38(54)30-19-22-37(43)36(24-30)40(44,45)46;1-54-35(52)14-6-4-2-3-5-7-21-55-30-18-15-26(16-19-30)25-37(28-10-8-12-31(23-28)56-39(45,46)47,29-11-9-13-32(24-29)57-40(48,49)50)51-36(53)27-17-20-34(41)33(22-27)38(42,43)44;1-40-28-18-22(12-13-27(28)33)30(19-20-8-5-4-6-9-20,23-15-24(31(34,35)36)17-25(32)16-23)37-29(38)21-10-7-11-26(14-21)41(2,3)39;1-34-21-13-16(8-9-20(21)27)24(31-22(32)23(33)35-2,14-15-6-4-3-5-7-15)17-10-18(25(28,29)30)12-19(26)11-17;;/h10-11,13-22,24-26H,1,3-9,12,23,27H2,2H3,(H,53,54);8-13,15-20,22-24H,2-7,14,21,25H2,1H3,(H,51,53);4-18H,2,19H2,1,3H3,(H,37,38);3-13H,14H2,1-2H3,(H,31,32);2*1H4/t;;30-,41?;24-;;/m..11../s1.
What are the key properties of N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide;4-fluoro-N-[2-[4-(10-methoxyundec-10-enoxy)phenyl]-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide;methane;methyl 2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-oxoacetate;methyl 9-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]nonanoate?
N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide;4-fluoro-N-[2-[4-(10-methoxyundec-10-enoxy)phenyl]-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide;methane;methyl 2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-oxoacetate;methyl 9-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]nonanoate has a molecular weight of 2760.61 g/mol, XLogP of 35.71, 52 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide;4-fluoro-N-[2-[4-(10-methoxyundec-10-enoxy)phenyl]-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide;methane;methyl 2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-oxoacetate;methyl 9-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]nonanoate is sourced from PubChem (CID 158601972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).