N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]pyridine-3-carboxamide

C24H27ClF3N5O — CID 68701134

IUPACN-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]pyridine-3-carboxamide
SMILESCNc1ncc(Cl)cc1C(=O)N(CCn1cnc(C(F)(F)F)c1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H27ClF3N5O/c1-23(2,3)17-7-5-16(6-8-17)13-33(10-9-32-14-20(31-15-32)24(26,27)28)22(34)19-11-18(25)12-30-21(19)29-4/h5-8,11-12,14-15H,9-10,13H2,1-4H3,(H,29,30)
InChIKeyLRQWXVZYTDISAD-UHFFFAOYSA-N
MW493.96 g/mol
LogP5.63
Rot. Bonds7

About N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]pyridine-3-carboxamide

N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]pyridine-3-carboxamide (PubChem CID 68701134) has the molecular formula C24H27ClF3N5O and a molecular weight of 493.96 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]pyridine-3-carboxamide
PubChem CID68701134
Molecular FormulaC24H27ClF3N5O
Molecular Weight493.96 g/mol
Exact Mass493.19
IUPAC NameN-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]pyridine-3-carboxamide
SMILESCNc1ncc(Cl)cc1C(=O)N(CCn1cnc(C(F)(F)F)c1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H27ClF3N5O/c1-23(2,3)17-7-5-16(6-8-17)13-33(10-9-32-14-20(31-15-32)24(26,27)28)22(34)19-11-18(25)12-30-21(19)29-4/h5-8,11-12,14-15H,9-10,13H2,1-4H3,(H,29,30)
InChIKeyLRQWXVZYTDISAD-UHFFFAOYSA-N
XLogP5.63
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.96
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]pyridine-3-carboxamide (CID 68701134) is N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]pyridine-3-carboxamide is CNc1ncc(Cl)cc1C(=O)N(CCn1cnc(C(F)(F)F)c1)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]pyridine-3-carboxamide?
The InChIKey is LRQWXVZYTDISAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3N5O/c1-23(2,3)17-7-5-16(6-8-17)13-33(10-9-32-14-20(31-15-32)24(26,27)28)22(34)19-11-18(25)12-30-21(19)29-4/h5-8,11-12,14-15H,9-10,13H2,1-4H3,(H,29,30).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]pyridine-3-carboxamide?
N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]pyridine-3-carboxamide has a molecular weight of 493.96 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 68701134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).