2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-5-[(3,3,3-trifluoropropanoylamino)methyl]benzamide

C27H20ClF6N5O2 — CID 177344641

IUPAC2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-5-[(3,3,3-trifluoropropanoylamino)methyl]benzamide
SMILESCNc1nc(-c2cccc(C(F)(F)F)c2)nc2cc(NC(=O)c3cc(CNC(=O)CC(F)(F)F)ccc3Cl)ccc12
InChIInChI=1S/C27H20ClF6N5O2/c1-35-24-18-7-6-17(11-21(18)38-23(39-24)15-3-2-4-16(10-15)27(32,33)34)37-25(41)19-9-14(5-8-20(19)28)13-36-22(40)12-26(29,30)31/h2-11H,12-13H2,1H3,(H,36,40)(H,37,41)(H,35,38,39)
InChIKeyNPGJUEUEUNJVMO-UHFFFAOYSA-N
MW595.93 g/mol
LogP6.83
Rot. Bonds7

About 2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-5-[(3,3,3-trifluoropropanoylamino)methyl]benzamide

2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-5-[(3,3,3-trifluoropropanoylamino)methyl]benzamide (PubChem CID 177344641) has the molecular formula C27H20ClF6N5O2 and a molecular weight of 595.93 g/mol. Its IUPAC name is 2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-5-[(3,3,3-trifluoropropanoylamino)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-5-[(3,3,3-trifluoropropanoylamino)methyl]benzamide
PubChem CID177344641
Molecular FormulaC27H20ClF6N5O2
Molecular Weight595.93 g/mol
Exact Mass595.12
IUPAC Name2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-5-[(3,3,3-trifluoropropanoylamino)methyl]benzamide
SMILESCNc1nc(-c2cccc(C(F)(F)F)c2)nc2cc(NC(=O)c3cc(CNC(=O)CC(F)(F)F)ccc3Cl)ccc12
InChIInChI=1S/C27H20ClF6N5O2/c1-35-24-18-7-6-17(11-21(18)38-23(39-24)15-3-2-4-16(10-15)27(32,33)34)37-25(41)19-9-14(5-8-20(19)28)13-36-22(40)12-26(29,30)31/h2-11H,12-13H2,1H3,(H,36,40)(H,37,41)(H,35,38,39)
InChIKeyNPGJUEUEUNJVMO-UHFFFAOYSA-N
XLogP6.83
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.93
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(aminomethyl)-2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide
CID 177344616
2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-phenylquinazolin-7-yl]benzamide
CID 177344929
2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide
CID 177344804
2-chloro-N-[2-(3,4-dichlorophenyl)-4-(methylamino)quinazolin-7-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 177344673
2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[3-(trifluoromethoxy)phenyl]quinazolin-7-yl]benzamide
CID 177344777
N-[4-(azetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 177344831
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(methylamino)quinazolin-7-yl]benzamide;hydrochloride
CID 177344918
2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-(2-methylphenyl)quinazolin-7-yl]benzamide
CID 177344824
2-chloro-5-[[(2-methoxyacetyl)amino]methyl]-N-[4-(methylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide
CID 177344937
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide;hydrochloride
CID 177344920
5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-(trifluoromethyl)benzamide
CID 177344715
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4-(methylamino)quinazolin-7-yl]benzamide
CID 177344655

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-5-[(3,3,3-trifluoropropanoylamino)methyl]benzamide?
The IUPAC name of 2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-5-[(3,3,3-trifluoropropanoylamino)methyl]benzamide (CID 177344641) is 2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-5-[(3,3,3-trifluoropropanoylamino)methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-5-[(3,3,3-trifluoropropanoylamino)methyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-5-[(3,3,3-trifluoropropanoylamino)methyl]benzamide is CNc1nc(-c2cccc(C(F)(F)F)c2)nc2cc(NC(=O)c3cc(CNC(=O)CC(F)(F)F)ccc3Cl)ccc12.
What is the InChIKey of 2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-5-[(3,3,3-trifluoropropanoylamino)methyl]benzamide?
The InChIKey is NPGJUEUEUNJVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF6N5O2/c1-35-24-18-7-6-17(11-21(18)38-23(39-24)15-3-2-4-16(10-15)27(32,33)34)37-25(41)19-9-14(5-8-20(19)28)13-36-22(40)12-26(29,30)31/h2-11H,12-13H2,1H3,(H,36,40)(H,37,41)(H,35,38,39).
What are the key properties of 2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-5-[(3,3,3-trifluoropropanoylamino)methyl]benzamide?
2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-5-[(3,3,3-trifluoropropanoylamino)methyl]benzamide has a molecular weight of 595.93 g/mol, XLogP of 6.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-5-[(3,3,3-trifluoropropanoylamino)methyl]benzamide is sourced from PubChem (CID 177344641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).