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

C29H19ClF8N2O — CID 58919985

IUPACN-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESCc1ccccc1C[C@@](NC(=O)c1ccc(F)c(C(F)(F)F)c1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C29H19ClF8N2O/c1-16-4-2-3-5-18(16)14-27(25-9-7-21(30)15-39-25,19-11-20(28(33,34)35)13-22(31)12-19)40-26(41)17-6-8-24(32)23(10-17)29(36,37)38/h2-13,15H,14H2,1H3,(H,40,41)/t27-/m1/s1
InChIKeyBWMMZJUGPOABCB-HHHXNRCGSA-N
MW598.92 g/mol
LogP8.28
Rot. Bonds6

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

N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 58919985) has the molecular formula C29H19ClF8N2O and a molecular weight of 598.92 g/mol. Its IUPAC name is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
PubChem CID58919985
Molecular FormulaC29H19ClF8N2O
Molecular Weight598.92 g/mol
Exact Mass598.11
IUPAC NameN-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESCc1ccccc1C[C@@](NC(=O)c1ccc(F)c(C(F)(F)F)c1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C29H19ClF8N2O/c1-16-4-2-3-5-18(16)14-27(25-9-7-21(30)15-39-25,19-11-20(28(33,34)35)13-22(31)12-19)40-26(41)17-6-8-24(32)23(10-17)29(36,37)38/h2-13,15H,14H2,1H3,(H,40,41)/t27-/m1/s1
InChIKeyBWMMZJUGPOABCB-HHHXNRCGSA-N
XLogP8.28
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.92
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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-methylphenyl)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-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 58919985) is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)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-methylphenyl)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-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is Cc1ccccc1C[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-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is BWMMZJUGPOABCB-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H19ClF8N2O/c1-16-4-2-3-5-18(16)14-27(25-9-7-21(30)15-39-25,19-11-20(28(33,34)35)13-22(31)12-19)40-26(41)17-6-8-24(32)23(10-17)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-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 598.92 g/mol, XLogP of 8.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 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-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58919985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).