N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide

C28H21ClF4N2O2 — CID 70791416

IUPACN-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide
SMILESCC(F)(F)c1cc(C(=O)N[C@@](Cc2ccccc2)(c2cc(O)cc(F)c2)c2ccc(Cl)cn2)ccc1F
InChIInChI=1S/C28H21ClF4N2O2/c1-27(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/h2-14,16,36H,15H2,1H3,(H,35,37)/t28-/m0/s1
InChIKeyMBBMWASRJHLMSO-NDEPHWFRSA-N
MW528.93 g/mol
LogP6.75
Rot. Bonds7

About N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide

N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide (PubChem CID 70791416) has the molecular formula C28H21ClF4N2O2 and a molecular weight of 528.93 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.

Molecular Properties

Compound NameN-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide
PubChem CID70791416
Molecular FormulaC28H21ClF4N2O2
Molecular Weight528.93 g/mol
Exact Mass528.12
IUPAC NameN-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide
SMILESCC(F)(F)c1cc(C(=O)N[C@@](Cc2ccccc2)(c2cc(O)cc(F)c2)c2ccc(Cl)cn2)ccc1F
InChIInChI=1S/C28H21ClF4N2O2/c1-27(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/h2-14,16,36H,15H2,1H3,(H,35,37)/t28-/m0/s1
InChIKeyMBBMWASRJHLMSO-NDEPHWFRSA-N
XLogP6.75
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.93
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 155524889
N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 155536944
(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-hydroxy-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 136612338
N-[2-(2-fluorophenyl)ethyl]-5-(3-hydroxyphenyl)pyridine-2-carboxamide
CID 155555011
N-[4-(2-Chloro-phenyl)-pyridin-3-yl]-3-hydroxy-N-methyl-5-trifluoromethyl-benzamide
CID 70663537
4-(3-chloro-2-pyridinyl)-2-fluoro-N-(2-hydroxyphenyl)benzamide
CID 11244809
4-[[(1R)-1-(5-chloropyridin-2-yl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid
CID 16739915
N-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-hydroxyphenyl]carbamoyl]-2,6-difluorobenzamide
CID 20387329
[3,5-Bis(trifluoromethyl)phenyl]-[2-[(4-fluoro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone;dihydrochloride
CID 21077107
[3,5-Bis(trifluoromethyl)phenyl]-[2-[(4-fluoro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 21077109
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3-hydroxyphenyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
CID 23502855

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?
The IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide (CID 70791416) is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide.
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?
The canonical SMILES for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide is CC(F)(F)c1cc(C(=O)N[C@@](Cc2ccccc2)(c2cc(O)cc(F)c2)c2ccc(Cl)cn2)ccc1F.
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?
The InChIKey is MBBMWASRJHLMSO-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H21ClF4N2O2/c1-27(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/h2-14,16,36H,15H2,1H3,(H,35,37)/t28-/m0/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-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide has a molecular weight of 528.93 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 70791416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).