2-chloro-N-[[4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]methyl]pyridine-4-carboxamide

C23H17ClF3N5O — CID 26361398

IUPAC2-chloro-N-[[4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]methyl]pyridine-4-carboxamide
SMILESO=C(NCc1nc(NCc2cccc(C(F)(F)F)c2)c2ccccc2n1)c1ccnc(Cl)c1
InChIInChI=1S/C23H17ClF3N5O/c24-19-11-15(8-9-28-19)22(33)30-13-20-31-18-7-2-1-6-17(18)21(32-20)29-12-14-4-3-5-16(10-14)23(25,26)27/h1-11H,12-13H2,(H,30,33)(H,29,31,32)
InChIKeyJVAPTPHVQBCNOI-UHFFFAOYSA-N
MW471.87 g/mol
LogP5.24
Rot. Bonds6

About 2-chloro-N-[[4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]methyl]pyridine-4-carboxamide

2-chloro-N-[[4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]methyl]pyridine-4-carboxamide (PubChem CID 26361398) has the molecular formula C23H17ClF3N5O and a molecular weight of 471.87 g/mol. Its IUPAC name is 2-chloro-N-[[4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[[4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]methyl]pyridine-4-carboxamide
PubChem CID26361398
Molecular FormulaC23H17ClF3N5O
Molecular Weight471.87 g/mol
Exact Mass471.11
IUPAC Name2-chloro-N-[[4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]methyl]pyridine-4-carboxamide
SMILESO=C(NCc1nc(NCc2cccc(C(F)(F)F)c2)c2ccccc2n1)c1ccnc(Cl)c1
InChIInChI=1S/C23H17ClF3N5O/c24-19-11-15(8-9-28-19)22(33)30-13-20-31-18-7-2-1-6-17(18)21(32-20)29-12-14-4-3-5-16(10-14)23(25,26)27/h1-11H,12-13H2,(H,30,33)(H,29,31,32)
InChIKeyJVAPTPHVQBCNOI-UHFFFAOYSA-N
XLogP5.24
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.87
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-N-[[4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]methyl]pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-methylpyrazol-1-yl)-N-[[4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]methyl]propanamide
CID 42483287
N-[[4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]methyl]benzenesulfonamide
CID 42470959
N-[[4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]methyl]ethanesulfonamide
CID 26349972
N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 59192094
2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 117087020
2-pyridin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide
CID 42749444
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
2-(pyridin-3-ylmethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide
CID 117090190
2-[(1-benzylpiperidin-4-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 117093231
3-[[(2-chloroquinazolin-4-yl)amino]methyl]benzoic acid
CID 173357452
2-(furan-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide
CID 42749451
N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 26887208

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[[4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]methyl]pyridine-4-carboxamide (CID 26361398) is 2-chloro-N-[[4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[[4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[[4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]methyl]pyridine-4-carboxamide is O=C(NCc1nc(NCc2cccc(C(F)(F)F)c2)c2ccccc2n1)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-[[4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]methyl]pyridine-4-carboxamide?
The InChIKey is JVAPTPHVQBCNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O/c24-19-11-15(8-9-28-19)22(33)30-13-20-31-18-7-2-1-6-17(18)21(32-20)29-12-14-4-3-5-16(10-14)23(25,26)27/h1-11H,12-13H2,(H,30,33)(H,29,31,32).
What are the key properties of 2-chloro-N-[[4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]methyl]pyridine-4-carboxamide?
2-chloro-N-[[4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]methyl]pyridine-4-carboxamide has a molecular weight of 471.87 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 26361398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).