N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C25H22F3N7O2 — CID 53464282

IUPACN-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1
InChIInChI=1S/C25H22F3N7O2/c1-16-2-3-19(31-24(36)21-11-18(4-5-30-21)25(26,27)28)12-23(16)35-15-22(32-33-35)17-10-20(14-29-13-17)34-6-8-37-9-7-34/h2-5,10-15H,6-9H2,1H3,(H,31,36)
InChIKeyOAEBOVXPSWAUAM-UHFFFAOYSA-N
MW509.49 g/mol
LogP4.14
Rot. Bonds5

About N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 53464282) has the molecular formula C25H22F3N7O2 and a molecular weight of 509.49 g/mol. Its IUPAC name is N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID53464282
Molecular FormulaC25H22F3N7O2
Molecular Weight509.49 g/mol
Exact Mass509.18
IUPAC NameN-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1
InChIInChI=1S/C25H22F3N7O2/c1-16-2-3-19(31-24(36)21-11-18(4-5-30-21)25(26,27)28)12-23(16)35-15-22(32-33-35)17-10-20(14-29-13-17)34-6-8-37-9-7-34/h2-5,10-15H,6-9H2,1H3,(H,31,36)
InChIKeyOAEBOVXPSWAUAM-UHFFFAOYSA-N
XLogP4.14
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 53464282) is N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1.
What is the InChIKey of N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is OAEBOVXPSWAUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O2/c1-16-2-3-19(31-24(36)21-11-18(4-5-30-21)25(26,27)28)12-23(16)35-15-22(32-33-35)17-10-20(14-29-13-17)34-6-8-37-9-7-34/h2-5,10-15H,6-9H2,1H3,(H,31,36).
What are the key properties of N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 509.49 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 53464282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).