N-[(1S)-1-[4-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide

C29H19ClF8N2O2 — CID 140517013

IUPACN-[(1S)-1-[4-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESCOc1c([C@H](C)NC(=O)c2ccc(F)c(C(F)(F)F)c2)ccc(-c2ccc(Cl)cn2)c1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H19ClF8N2O2/c1-14(40-27(41)15-3-7-23(32)22(11-15)29(36,37)38)20-5-6-21(24-8-4-18(30)13-39-24)25(26(20)42-2)16-9-17(28(33,34)35)12-19(31)10-16/h3-14H,1-2H3,(H,40,41)/t14-/m0/s1
InChIKeyPVKUHXDPWHGLTG-AWEZNQCLSA-N
MW614.92 g/mol
LogP8.88
Rot. Bonds6

About N-[(1S)-1-[4-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide

N-[(1S)-1-[4-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 140517013) has the molecular formula C29H19ClF8N2O2 and a molecular weight of 614.92 g/mol. Its IUPAC name is N-[(1S)-1-[4-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
PubChem CID140517013
Molecular FormulaC29H19ClF8N2O2
Molecular Weight614.92 g/mol
Exact Mass614.10
IUPAC NameN-[(1S)-1-[4-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESCOc1c([C@H](C)NC(=O)c2ccc(F)c(C(F)(F)F)c2)ccc(-c2ccc(Cl)cn2)c1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H19ClF8N2O2/c1-14(40-27(41)15-3-7-23(32)22(11-15)29(36,37)38)20-5-6-21(24-8-4-18(30)13-39-24)25(26(20)42-2)16-9-17(28(33,34)35)12-19(31)10-16/h3-14H,1-2H3,(H,40,41)/t14-/m0/s1
InChIKeyPVKUHXDPWHGLTG-AWEZNQCLSA-N
XLogP8.88
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.92
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ROCK inhibitor-2
CID 51003130
4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 68513301
rac-4-{[7-({[4-Chloro-3-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-N-methylpyridine-2-carboxamide
CID 23585267
4-(5-((4-chlorophenyl)carbamoyl)naphthalen-2-yloxy)-N-methylpicolinamide
CID 24823896
5-(4-chlorophenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-2-carboxamide
CID 44527680
4-[(6-Chloropyridin-3-yl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-2-naphthamide
CID 54755601
4-[(6-chloro-3-pyridinyl)methyl]-1-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide
CID 54755840
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
N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(2-methyl-4-pyridinyl)benzamide
CID 68512374
4-(2-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 68515257
4-(2-chloro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 87481281
2-Chloro-N-[4,4-difluoro-1-(6-fluoro-pyridin-3-yl)-cyclohexylmethyl]-5-methoxy-benzamide
CID 86716271

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1S)-1-[4-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 140517013) is N-[(1S)-1-[4-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1S)-1-[4-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1S)-1-[4-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is COc1c([C@H](C)NC(=O)c2ccc(F)c(C(F)(F)F)c2)ccc(-c2ccc(Cl)cn2)c1-c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(1S)-1-[4-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is PVKUHXDPWHGLTG-AWEZNQCLSA-N. The full InChI is InChI=1S/C29H19ClF8N2O2/c1-14(40-27(41)15-3-7-23(32)22(11-15)29(36,37)38)20-5-6-21(24-8-4-18(30)13-39-24)25(26(20)42-2)16-9-17(28(33,34)35)12-19(31)10-16/h3-14H,1-2H3,(H,40,41)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
N-[(1S)-1-[4-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 614.92 g/mol, XLogP of 8.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 140517013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).