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

C28H20ClF5N2O2 — CID 58920898

IUPACN-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-methoxyphenyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESCOc1cc(F)cc([C@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C28H20ClF5N2O2/c1-38-22-13-19(12-21(30)14-22)27(15-17-5-3-2-4-6-17,25-10-8-20(29)16-35-25)36-26(37)18-7-9-24(31)23(11-18)28(32,33)34/h2-14,16H,15H2,1H3,(H,36,37)/t27-/m0/s1
InChIKeyVBKOQCZIVNTBRB-MHZLTWQESA-N
MW546.92 g/mol
LogP6.96
Rot. Bonds7

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

N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-methoxyphenyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 58920898) has the molecular formula C28H20ClF5N2O2 and a molecular weight of 546.92 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-methoxyphenyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-methoxyphenyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
PubChem CID58920898
Molecular FormulaC28H20ClF5N2O2
Molecular Weight546.92 g/mol
Exact Mass546.11
IUPAC NameN-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-methoxyphenyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESCOc1cc(F)cc([C@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C28H20ClF5N2O2/c1-38-22-13-19(12-21(30)14-22)27(15-17-5-3-2-4-6-17,25-10-8-20(29)16-35-25)36-26(37)18-7-9-24(31)23(11-18)28(32,33)34/h2-14,16H,15H2,1H3,(H,36,37)/t27-/m0/s1
InChIKeyVBKOQCZIVNTBRB-MHZLTWQESA-N
XLogP6.96
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.92
LogP ≤ 56.96
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-fluoro-5-methoxyphenyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-methoxyphenyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 58920898) is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-methoxyphenyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-methoxyphenyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-methoxyphenyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide is COc1cc(F)cc([C@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2ccc(Cl)cn2)c1.
What is the InChIKey of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-methoxyphenyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is VBKOQCZIVNTBRB-MHZLTWQESA-N. The full InChI is InChI=1S/C28H20ClF5N2O2/c1-38-22-13-19(12-21(30)14-22)27(15-17-5-3-2-4-6-17,25-10-8-20(29)16-35-25)36-26(37)18-7-9-24(31)23(11-18)28(32,33)34/h2-14,16H,15H2,1H3,(H,36,37)/t27-/m0/s1.
What are the key properties of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-methoxyphenyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-methoxyphenyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 546.92 g/mol, XLogP of 6.96, 7 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-fluoro-5-methoxyphenyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58920898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).