N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;bis(4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]benzamide)

C89H59ClF28N6O3 — CID 123994544

IUPACN-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;bis(4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]benzamide)
SMILESCC(F)(F)c1ccc(C(=O)NC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccn2)cc1F.CC(F)(F)c1ccc(C(=O)NC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccn2)cc1F.Cc1ccc(C[C@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/2C30H20F10N2O.C29H19ClF8N2O/c2*1-27(33,34)23-8-7-18(11-24(23)32)26(43)42-28(16-17-5-3-2-4-6-17,25-15-19(9-10-41-25)29(35,36)37)20-12-21(30(38,39)40)14-22(31)13-20;1-16-2-4-17(5-3-16)14-27(25-9-7-21(30)15-39-25,19-11-20(28(33,34)35)13-22(31)12-19)40-26(41)18-6-8-24(32)23(10-18)29(36,37)38/h2*2-15H,16H2,1H3,(H,42,43);2-13,15H,14H2,1H3,(H,40,41)/t;;27-/m..0/s1
InChIKeyCECYHZNLZQKGKQ-CKVBSSHPSA-N
MW1827.89 g/mol
LogP25.13
Rot. Bonds20

About N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;bis(4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]benzamide)

N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;bis(4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]benzamide) (PubChem CID 123994544) has the molecular formula C89H59ClF28N6O3 and a molecular weight of 1827.89 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;bis(4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]benzamide).

Molecular Properties

Compound NameN-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;bis(4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]benzamide)
PubChem CID123994544
Molecular FormulaC89H59ClF28N6O3
Molecular Weight1827.89 g/mol
Exact Mass1826.39
IUPAC NameN-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;bis(4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]benzamide)
SMILESCC(F)(F)c1ccc(C(=O)NC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccn2)cc1F.CC(F)(F)c1ccc(C(=O)NC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccn2)cc1F.Cc1ccc(C[C@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/2C30H20F10N2O.C29H19ClF8N2O/c2*1-27(33,34)23-8-7-18(11-24(23)32)26(43)42-28(16-17-5-3-2-4-6-17,25-15-19(9-10-41-25)29(35,36)37)20-12-21(30(38,39)40)14-22(31)13-20;1-16-2-4-17(5-3-16)14-27(25-9-7-21(30)15-39-25,19-11-20(28(33,34)35)13-22(31)12-19)40-26(41)18-6-8-24(32)23(10-18)29(36,37)38/h2*2-15H,16H2,1H3,(H,42,43);2-13,15H,14H2,1H3,(H,40,41)/t;;27-/m..0/s1
InChIKeyCECYHZNLZQKGKQ-CKVBSSHPSA-N
XLogP25.13
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001827.89
LogP ≤ 525.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;bis(4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]benzamide) with MolForge

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Related Compounds

2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-pyridin-2-ylmethyl]-3-(trifluoromethyl)benzamide
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N-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
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4-fluoro-N-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)benzamide
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4-fluoro-N-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 60170258
N-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)benzamide
CID 58921650
4-(3-chloro-2-pyridinyl)-2-fluoro-N-(4-propan-2-ylphenyl)benzamide
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N-tert-butyl-4-(3-chloro-2-pyridinyl)-2-fluorobenzamide
CID 11381243
4-(3-chloro-2-pyridinyl)-2-fluoro-N-(2-phenylpropan-2-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;bis(4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]benzamide)?
The IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;bis(4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]benzamide) (CID 123994544) is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;bis(4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]benzamide).
What is the SMILES notation for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;bis(4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]benzamide)?
The canonical SMILES for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;bis(4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]benzamide) is CC(F)(F)c1ccc(C(=O)NC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccn2)cc1F.CC(F)(F)c1ccc(C(=O)NC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccn2)cc1F.Cc1ccc(C[C@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1.
What is the InChIKey of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;bis(4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]benzamide)?
The InChIKey is CECYHZNLZQKGKQ-CKVBSSHPSA-N. The full InChI is InChI=1S/2C30H20F10N2O.C29H19ClF8N2O/c2*1-27(33,34)23-8-7-18(11-24(23)32)26(43)42-28(16-17-5-3-2-4-6-17,25-15-19(9-10-41-25)29(35,36)37)20-12-21(30(38,39)40)14-22(31)13-20;1-16-2-4-17(5-3-16)14-27(25-9-7-21(30)15-39-25,19-11-20(28(33,34)35)13-22(31)12-19)40-26(41)18-6-8-24(32)23(10-18)29(36,37)38/h2*2-15H,16H2,1H3,(H,42,43);2-13,15H,14H2,1H3,(H,40,41)/t;;27-/m..0/s1.
What are the key properties of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;bis(4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]benzamide)?
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;bis(4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]benzamide) has a molecular weight of 1827.89 g/mol, XLogP of 25.13, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;bis(4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]benzamide) is sourced from PubChem (CID 123994544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).