5-chloro-N-[(4-cyclopentylphenyl)methyl]-2-(ethylamino)-N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzamide

C30H31ClF4N2O — CID 68696423

IUPAC5-chloro-N-[(4-cyclopentylphenyl)methyl]-2-(ethylamino)-N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESCCNc1ccc(Cl)cc1C(=O)N(CCc1ccc(F)c(C(F)(F)F)c1)Cc1ccc(C2CCCC2)cc1
InChIInChI=1S/C30H31ClF4N2O/c1-2-36-28-14-12-24(31)18-25(28)29(38)37(16-15-20-9-13-27(32)26(17-20)30(33,34)35)19-21-7-10-23(11-8-21)22-5-3-4-6-22/h7-14,17-18,22,36H,2-6,15-16,19H2,1H3
InChIKeyFKXYDBWKQUSETG-UHFFFAOYSA-N
MW547.04 g/mol
LogP8.47
Rot. Bonds9

About 5-chloro-N-[(4-cyclopentylphenyl)methyl]-2-(ethylamino)-N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzamide

5-chloro-N-[(4-cyclopentylphenyl)methyl]-2-(ethylamino)-N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzamide (PubChem CID 68696423) has the molecular formula C30H31ClF4N2O and a molecular weight of 547.04 g/mol. Its IUPAC name is 5-chloro-N-[(4-cyclopentylphenyl)methyl]-2-(ethylamino)-N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name5-chloro-N-[(4-cyclopentylphenyl)methyl]-2-(ethylamino)-N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzamide
PubChem CID68696423
Molecular FormulaC30H31ClF4N2O
Molecular Weight547.04 g/mol
Exact Mass546.21
IUPAC Name5-chloro-N-[(4-cyclopentylphenyl)methyl]-2-(ethylamino)-N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESCCNc1ccc(Cl)cc1C(=O)N(CCc1ccc(F)c(C(F)(F)F)c1)Cc1ccc(C2CCCC2)cc1
InChIInChI=1S/C30H31ClF4N2O/c1-2-36-28-14-12-24(31)18-25(28)29(38)37(16-15-20-9-13-27(32)26(17-20)30(33,34)35)19-21-7-10-23(11-8-21)22-5-3-4-6-22/h7-14,17-18,22,36H,2-6,15-16,19H2,1H3
InChIKeyFKXYDBWKQUSETG-UHFFFAOYSA-N
XLogP8.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.04
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4-cyclopentylphenyl)methyl]-2-(ethylamino)-N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzamide?
The IUPAC name of 5-chloro-N-[(4-cyclopentylphenyl)methyl]-2-(ethylamino)-N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzamide (CID 68696423) is 5-chloro-N-[(4-cyclopentylphenyl)methyl]-2-(ethylamino)-N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzamide.
What is the SMILES notation for 5-chloro-N-[(4-cyclopentylphenyl)methyl]-2-(ethylamino)-N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzamide?
The canonical SMILES for 5-chloro-N-[(4-cyclopentylphenyl)methyl]-2-(ethylamino)-N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzamide is CCNc1ccc(Cl)cc1C(=O)N(CCc1ccc(F)c(C(F)(F)F)c1)Cc1ccc(C2CCCC2)cc1.
What is the InChIKey of 5-chloro-N-[(4-cyclopentylphenyl)methyl]-2-(ethylamino)-N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzamide?
The InChIKey is FKXYDBWKQUSETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF4N2O/c1-2-36-28-14-12-24(31)18-25(28)29(38)37(16-15-20-9-13-27(32)26(17-20)30(33,34)35)19-21-7-10-23(11-8-21)22-5-3-4-6-22/h7-14,17-18,22,36H,2-6,15-16,19H2,1H3.
What are the key properties of 5-chloro-N-[(4-cyclopentylphenyl)methyl]-2-(ethylamino)-N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzamide?
5-chloro-N-[(4-cyclopentylphenyl)methyl]-2-(ethylamino)-N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzamide has a molecular weight of 547.04 g/mol, XLogP of 8.47, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4-cyclopentylphenyl)methyl]-2-(ethylamino)-N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 68696423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).