N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide

C58H42Cl2F12N4O4 — CID 123839669

IUPACN-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide
SMILESCC(F)(F)c1cc(C(=O)N[C@@](Cc2ccccc2)(c2cc(O)cc(F)c2)c2ccc(Cl)cn2)ccc1F.Cc1ccc(C(=O)NC(Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1C(F)(F)F
InChIInChI=1S/C30H21ClF8N2O2.C28H21ClF4N2O2/c1-17-7-8-19(11-24(17)29(35,36)37)26(42)41-28(15-18-5-3-2-4-6-18,25-10-9-21(31)16-40-25)20-12-22(32)14-23(13-20)43-30(38,39)27(33)34;1-27(32,33)23-11-18(7-9-24(23)31)26(37)35-28(15-17-5-3-2-4-6-17,25-10-8-20(29)16-34-25)19-12-21(30)14-22(36)13-19/h2-14,16,27H,15H2,1H3,(H,41,42);2-14,16,36H,15H2,1H3,(H,35,37)/t;28-/m.0/s1
InChIKeyDDPULLMVJYFLHE-JOFZZQCASA-N
MW1157.88 g/mol
LogP15.10
Rot. Bonds16

About N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide

N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide (PubChem CID 123839669) has the molecular formula C58H42Cl2F12N4O4 and a molecular weight of 1157.88 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide
PubChem CID123839669
Molecular FormulaC58H42Cl2F12N4O4
Molecular Weight1157.88 g/mol
Exact Mass1156.24
IUPAC NameN-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide
SMILESCC(F)(F)c1cc(C(=O)N[C@@](Cc2ccccc2)(c2cc(O)cc(F)c2)c2ccc(Cl)cn2)ccc1F.Cc1ccc(C(=O)NC(Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1C(F)(F)F
InChIInChI=1S/C30H21ClF8N2O2.C28H21ClF4N2O2/c1-17-7-8-19(11-24(17)29(35,36)37)26(42)41-28(15-18-5-3-2-4-6-18,25-10-9-21(31)16-40-25)20-12-22(32)14-23(13-20)43-30(38,39)27(33)34;1-27(32,33)23-11-18(7-9-24(23)31)26(37)35-28(15-17-5-3-2-4-6-17,25-10-8-20(29)16-34-25)19-12-21(30)14-22(36)13-19/h2-14,16,27H,15H2,1H3,(H,41,42);2-14,16,36H,15H2,1H3,(H,35,37)/t;28-/m.0/s1
InChIKeyDDPULLMVJYFLHE-JOFZZQCASA-N
XLogP15.10
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001157.88
LogP ≤ 515.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 58921211
4-[[(1R)-1-(5-chloropyridin-2-yl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid
CID 16739915
(2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[6-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]propanoic acid
CID 57717654
3-(3'-Chloro-4'-fluoro-biphenyl-4-yl)-(2S)-{[6-(4-trifluoromethyl-phenoxy)-isoquinoline-3-carbonyl]-amino}-propionic acid
CID 57717857
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methylbenzamide
CID 58396233
N-[2-chloro-5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-2-fluoro-5-(trifluoromethyl)benzamide
CID 58397312
N-[(1R)-1-(5-chloropyridin-2-yl)-2-(3,4-difluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 58919917
N-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-hydroxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 58919918
3-[4-[(2S)-2-(5-chloropyridin-2-yl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]propanoic acid
CID 58919945
5-[4-[(2S)-2-(5-chloropyridin-2-yl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]pentanoic acid
CID 58919963
4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(1,1,1-trifluoro-4-hydroxypent-4-en-2-yl)cyclohexane-1-carboxamide
CID 58920020
(S)-2-(3-(1-(5-chloropyridin-2-yl)-1-(4-fluoro-3-(trifluoromethyl)benzamido)-2-phenylethyl)-5-fluorophenoxy)acetic acid
CID 58920021

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide (CID 123839669) is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide is CC(F)(F)c1cc(C(=O)N[C@@](Cc2ccccc2)(c2cc(O)cc(F)c2)c2ccc(Cl)cn2)ccc1F.Cc1ccc(C(=O)NC(Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1C(F)(F)F.
What is the InChIKey of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide?
The InChIKey is DDPULLMVJYFLHE-JOFZZQCASA-N. The full InChI is InChI=1S/C30H21ClF8N2O2.C28H21ClF4N2O2/c1-17-7-8-19(11-24(17)29(35,36)37)26(42)41-28(15-18-5-3-2-4-6-18,25-10-9-21(31)16-40-25)20-12-22(32)14-23(13-20)43-30(38,39)27(33)34;1-27(32,33)23-11-18(7-9-24(23)31)26(37)35-28(15-17-5-3-2-4-6-17,25-10-8-20(29)16-34-25)19-12-21(30)14-22(36)13-19/h2-14,16,27H,15H2,1H3,(H,41,42);2-14,16,36H,15H2,1H3,(H,35,37)/t;28-/m.0/s1.
What are the key properties of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide?
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 1157.88 g/mol, XLogP of 15.10, 16 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-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 123839669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).