N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide

C29H21ClF6N2O2 — CID 88973061

IUPACN-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide
SMILESCc1ccc(C(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)F)c2)c2ccc(Cl)cn2)cc1C(F)(F)F
InChIInChI=1S/C29H21ClF6N2O2/c1-17-7-8-19(11-24(17)29(34,35)36)26(39)38-28(15-18-5-3-2-4-6-18,25-10-9-21(30)16-37-25)20-12-22(31)14-23(13-20)40-27(32)33/h2-14,16,27H,15H2,1H3,(H,38,39)/t28-/m0/s1
InChIKeyRJFUFLWWBAVUGO-NDEPHWFRSA-N
MW578.94 g/mol
LogP7.72
Rot. Bonds8

About N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide

N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide (PubChem CID 88973061) has the molecular formula C29H21ClF6N2O2 and a molecular weight of 578.94 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide
PubChem CID88973061
Molecular FormulaC29H21ClF6N2O2
Molecular Weight578.94 g/mol
Exact Mass578.12
IUPAC NameN-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide
SMILESCc1ccc(C(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)F)c2)c2ccc(Cl)cn2)cc1C(F)(F)F
InChIInChI=1S/C29H21ClF6N2O2/c1-17-7-8-19(11-24(17)29(34,35)36)26(39)38-28(15-18-5-3-2-4-6-18,25-10-9-21(30)16-37-25)20-12-22(31)14-23(13-20)40-27(32)33/h2-14,16,27H,15H2,1H3,(H,38,39)/t28-/m0/s1
InChIKeyRJFUFLWWBAVUGO-NDEPHWFRSA-N
XLogP7.72
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.94
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide (CID 88973061) is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide is Cc1ccc(C(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)F)c2)c2ccc(Cl)cn2)cc1C(F)(F)F.
What is the InChIKey of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide?
The InChIKey is RJFUFLWWBAVUGO-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H21ClF6N2O2/c1-17-7-8-19(11-24(17)29(34,35)36)26(39)38-28(15-18-5-3-2-4-6-18,25-10-9-21(30)16-37-25)20-12-22(31)14-23(13-20)40-27(32)33/h2-14,16,27H,15H2,1H3,(H,38,39)/t28-/m0/s1.
What are the key properties of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide?
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 578.94 g/mol, XLogP of 7.72, 8 rotatable bonds, 1 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-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 88973061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).