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

C29H20ClF7N2O — CID 58920043

IUPACN-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESCc1ccc(C(F)(F)F)cc1[C@](Cc1ccccc1)(NC(=O)c1ccc(F)c(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C29H20ClF7N2O/c1-17-7-9-20(28(32,33)34)14-22(17)27(15-18-5-3-2-4-6-18,25-12-10-21(30)16-38-25)39-26(40)19-8-11-24(31)23(13-19)29(35,36)37/h2-14,16H,15H2,1H3,(H,39,40)/t27-/m0/s1
InChIKeyBNMBPSUBNNMZQT-MHZLTWQESA-N
MW580.93 g/mol
LogP8.14
Rot. Bonds6

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

N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 58920043) has the molecular formula C29H20ClF7N2O and a molecular weight of 580.93 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
PubChem CID58920043
Molecular FormulaC29H20ClF7N2O
Molecular Weight580.93 g/mol
Exact Mass580.12
IUPAC NameN-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESCc1ccc(C(F)(F)F)cc1[C@](Cc1ccccc1)(NC(=O)c1ccc(F)c(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C29H20ClF7N2O/c1-17-7-9-20(28(32,33)34)14-22(17)27(15-18-5-3-2-4-6-18,25-12-10-21(30)16-38-25)39-26(40)19-8-11-24(31)23(13-19)29(35,36)37/h2-14,16H,15H2,1H3,(H,39,40)/t27-/m0/s1
InChIKeyBNMBPSUBNNMZQT-MHZLTWQESA-N
XLogP8.14
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.93
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 58920043) is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide is Cc1ccc(C(F)(F)F)cc1[C@](Cc1ccccc1)(NC(=O)c1ccc(F)c(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is BNMBPSUBNNMZQT-MHZLTWQESA-N. The full InChI is InChI=1S/C29H20ClF7N2O/c1-17-7-9-20(28(32,33)34)14-22(17)27(15-18-5-3-2-4-6-18,25-12-10-21(30)16-38-25)39-26(40)19-8-11-24(31)23(13-19)29(35,36)37/h2-14,16H,15H2,1H3,(H,39,40)/t27-/m0/s1.
What are the key properties of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 580.93 g/mol, XLogP of 8.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58920043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).