5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide

C27H27ClF3N3O — CID 68703247

IUPAC5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide
SMILESCCNc1ncc(Cl)cc1C(=O)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc(C2CC2)cc1
InChIInChI=1S/C27H27ClF3N3O/c1-2-32-25-24(15-23(28)16-33-25)26(35)34(17-19-6-8-20(9-7-19)21-10-11-21)13-12-18-4-3-5-22(14-18)27(29,30)31/h3-9,14-16,21H,2,10-13,17H2,1H3,(H,32,33)
InChIKeyWCGJIFLCRNZYQX-UHFFFAOYSA-N
MW501.98 g/mol
LogP6.95
Rot. Bonds9

About 5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide

5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide (PubChem CID 68703247) has the molecular formula C27H27ClF3N3O and a molecular weight of 501.98 g/mol. Its IUPAC name is 5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide
PubChem CID68703247
Molecular FormulaC27H27ClF3N3O
Molecular Weight501.98 g/mol
Exact Mass501.18
IUPAC Name5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide
SMILESCCNc1ncc(Cl)cc1C(=O)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc(C2CC2)cc1
InChIInChI=1S/C27H27ClF3N3O/c1-2-32-25-24(15-23(28)16-33-25)26(35)34(17-19-6-8-20(9-7-19)21-10-11-21)13-12-18-4-3-5-22(14-18)27(29,30)31/h3-9,14-16,21H,2,10-13,17H2,1H3,(H,32,33)
InChIKeyWCGJIFLCRNZYQX-UHFFFAOYSA-N
XLogP6.95
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.98
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide (CID 68703247) is 5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide is CCNc1ncc(Cl)cc1C(=O)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc(C2CC2)cc1.
What is the InChIKey of 5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide?
The InChIKey is WCGJIFLCRNZYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N3O/c1-2-32-25-24(15-23(28)16-33-25)26(35)34(17-19-6-8-20(9-7-19)21-10-11-21)13-12-18-4-3-5-22(14-18)27(29,30)31/h3-9,14-16,21H,2,10-13,17H2,1H3,(H,32,33).
What are the key properties of 5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide?
5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide has a molecular weight of 501.98 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 68703247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).