N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

C23H16ClF3N4O — CID 58829369

IUPACN-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)ccc2n1
InChIInChI=1S/C23H16ClF3N4O/c1-28-22-29-12-15-9-13(5-8-20(15)31-22)18-11-17(6-7-19(18)24)30-21(32)14-3-2-4-16(10-14)23(25,26)27/h2-12H,1H3,(H,30,32)(H,28,29,31)
InChIKeyAQFUHSGMQUKUER-UHFFFAOYSA-N
MW456.86 g/mol
LogP6.26
Rot. Bonds4

About N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 58829369) has the molecular formula C23H16ClF3N4O and a molecular weight of 456.86 g/mol. Its IUPAC name is N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID58829369
Molecular FormulaC23H16ClF3N4O
Molecular Weight456.86 g/mol
Exact Mass456.10
IUPAC NameN-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)ccc2n1
InChIInChI=1S/C23H16ClF3N4O/c1-28-22-29-12-15-9-13(5-8-20(15)31-22)18-11-17(6-7-19(18)24)30-21(32)14-3-2-4-16(10-14)23(25,26)27/h2-12H,1H3,(H,30,32)(H,28,29,31)
InChIKeyAQFUHSGMQUKUER-UHFFFAOYSA-N
XLogP6.26
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.86
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 58829062
N-[4-chloro-3-(methylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 143609640
N-[3-(2-aminoquinolin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 59437987
N-[4-methyl-3-[7-methyl-2-(methylamino)-8-oxopyrido[3,4-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 158809590
N-[3-(2-anilino-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl)-4-chlorophenyl]-3-(trifluoromethyl)benzamide
CID 24936955
3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58829132
N-[4-chloro-3-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 69287105
N-[3-(2-aminoquinazolin-6-yl)-5-chloro-4-methylphenyl]-4-(trifluoromethyl)benzamide
CID 58829569
2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 24961098
N-[3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
CID 58829144
N-[3-(2-chloro-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 59723641
2-chloro-N-(4-methyl-3-pyridinyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68846956

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 58829369) is N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is CNc1ncc2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)ccc2n1.
What is the InChIKey of N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is AQFUHSGMQUKUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4O/c1-28-22-29-12-15-9-13(5-8-20(15)31-22)18-11-17(6-7-19(18)24)30-21(32)14-3-2-4-16(10-14)23(25,26)27/h2-12H,1H3,(H,30,32)(H,28,29,31).
What are the key properties of N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 456.86 g/mol, XLogP of 6.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58829369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).