4-[[(1R)-1-[3-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide

C25H19F4N5O2 — CID 66763188

IUPAC4-[[(1R)-1-[3-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cc(C(F)(F)F)ccc2F)c1
InChIInChI=1S/C25H19F4N5O2/c1-13(33-23-18-7-3-6-17(22(30)35)21(18)31-12-32-23)14-4-2-5-16(10-14)34-24(36)19-11-15(25(27,28)29)8-9-20(19)26/h2-13H,1H3,(H2,30,35)(H,34,36)(H,31,32,33)/t13-/m1/s1
InChIKeyPELODSQJHQJMMD-CYBMUJFWSA-N
MW497.45 g/mol
LogP5.31
Rot. Bonds6

About 4-[[(1R)-1-[3-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide

4-[[(1R)-1-[3-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (PubChem CID 66763188) has the molecular formula C25H19F4N5O2 and a molecular weight of 497.45 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(1R)-1-[3-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
PubChem CID66763188
Molecular FormulaC25H19F4N5O2
Molecular Weight497.45 g/mol
Exact Mass497.15
IUPAC Name4-[[(1R)-1-[3-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cc(C(F)(F)F)ccc2F)c1
InChIInChI=1S/C25H19F4N5O2/c1-13(33-23-18-7-3-6-17(22(30)35)21(18)31-12-32-23)14-4-2-5-16(10-14)34-24(36)19-11-15(25(27,28)29)8-9-20(19)26/h2-13H,1H3,(H2,30,35)(H,34,36)(H,31,32,33)/t13-/m1/s1
InChIKeyPELODSQJHQJMMD-CYBMUJFWSA-N
XLogP5.31
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.45
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(1R)-1-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 66763509
4-[1-[3-[(2,3,5-trifluoro-4-methoxybenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide
CID 87139027
4-[[(1R)-1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 66763046
4-[[(1R)-1-[3-[(5,6-dimethoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 46869254
4-tert-butyl-N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-1,3-thiazole-2-carboxamide
CID 66762830
4-[1-[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxylic acid
CID 66763704
4-[[1-[3-[(2,3-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide
CID 66763379
4-[[1-[3-[(2,4-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide
CID 46868957
6-chloro-4-[1-[3-[(6-methylpyridine-3-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide
CID 66763782
4-fluoro-N-[3-[1-[(8-formylquinazolin-4-yl)amino]ethyl]phenyl]-3-hydroxybenzamide
CID 174641915
4-[[(1R)-1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid
CID 140638633
2-fluoro-4-methoxy-N-[3-[(1R)-1-(quinazolin-4-ylamino)ethyl]phenyl]benzamide
CID 174641925

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[(1R)-1-[3-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (CID 66763188) is 4-[[(1R)-1-[3-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(1R)-1-[3-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[(1R)-1-[3-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cc(C(F)(F)F)ccc2F)c1.
What is the InChIKey of 4-[[(1R)-1-[3-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is PELODSQJHQJMMD-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H19F4N5O2/c1-13(33-23-18-7-3-6-17(22(30)35)21(18)31-12-32-23)14-4-2-5-16(10-14)34-24(36)19-11-15(25(27,28)29)8-9-20(19)26/h2-13H,1H3,(H2,30,35)(H,34,36)(H,31,32,33)/t13-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
4-[[(1R)-1-[3-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 497.45 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).