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

C29H19ClF8N2O2 — CID 58920302

IUPACN-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESCOc1ccccc1C[C@@](NC(=O)c1ccc(F)c(C(F)(F)F)c1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C29H19ClF8N2O2/c1-42-24-5-3-2-4-17(24)14-27(25-9-7-20(30)15-39-25,18-11-19(28(33,34)35)13-21(31)12-18)40-26(41)16-6-8-23(32)22(10-16)29(36,37)38/h2-13,15H,14H2,1H3,(H,40,41)/t27-/m1/s1
InChIKeyVVJIBFPYMIHKEM-HHHXNRCGSA-N
MW614.92 g/mol
LogP7.98
Rot. Bonds7

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

N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 58920302) has the molecular formula C29H19ClF8N2O2 and a molecular weight of 614.92 g/mol. Its IUPAC name is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
PubChem CID58920302
Molecular FormulaC29H19ClF8N2O2
Molecular Weight614.92 g/mol
Exact Mass614.10
IUPAC NameN-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESCOc1ccccc1C[C@@](NC(=O)c1ccc(F)c(C(F)(F)F)c1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C29H19ClF8N2O2/c1-42-24-5-3-2-4-17(24)14-27(25-9-7-20(30)15-39-25,18-11-19(28(33,34)35)13-21(31)12-18)40-26(41)16-6-8-23(32)22(10-16)29(36,37)38/h2-13,15H,14H2,1H3,(H,40,41)/t27-/m1/s1
InChIKeyVVJIBFPYMIHKEM-HHHXNRCGSA-N
XLogP7.98
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.92
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 58920302) is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is COc1ccccc1C[C@@](NC(=O)c1ccc(F)c(C(F)(F)F)c1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is VVJIBFPYMIHKEM-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H19ClF8N2O2/c1-42-24-5-3-2-4-17(24)14-27(25-9-7-20(30)15-39-25,18-11-19(28(33,34)35)13-21(31)12-18)40-26(41)16-6-8-23(32)22(10-16)29(36,37)38/h2-13,15H,14H2,1H3,(H,40,41)/t27-/m1/s1.
What are the key properties of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 614.92 g/mol, XLogP of 7.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58920302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).