N-[4-(azetidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-7-yl]-2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]benzamide

C32H31ClF3N5O3 — CID 177344890

IUPACN-[4-(azetidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-7-yl]-2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]benzamide
SMILESCC(C)(C)CC(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc3c(N4CCC4)nc(-c4ccc(OC(F)(F)F)cc4)nc3c2)c1
InChIInChI=1S/C32H31ClF3N5O3/c1-31(2,3)17-27(42)37-18-19-5-12-25(33)24(15-19)30(43)38-21-8-11-23-26(16-21)39-28(40-29(23)41-13-4-14-41)20-6-9-22(10-7-20)44-32(34,35)36/h5-12,15-16H,4,13-14,17-18H2,1-3H3,(H,37,42)(H,38,43)
InChIKeyQVHOCMHKILOMBE-UHFFFAOYSA-N
MW626.08 g/mol
LogP7.36
Rot. Bonds8

About N-[4-(azetidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-7-yl]-2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]benzamide

N-[4-(azetidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-7-yl]-2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]benzamide (PubChem CID 177344890) has the molecular formula C32H31ClF3N5O3 and a molecular weight of 626.08 g/mol. Its IUPAC name is N-[4-(azetidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-7-yl]-2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[4-(azetidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-7-yl]-2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]benzamide
PubChem CID177344890
Molecular FormulaC32H31ClF3N5O3
Molecular Weight626.08 g/mol
Exact Mass625.21
IUPAC NameN-[4-(azetidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-7-yl]-2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]benzamide
SMILESCC(C)(C)CC(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc3c(N4CCC4)nc(-c4ccc(OC(F)(F)F)cc4)nc3c2)c1
InChIInChI=1S/C32H31ClF3N5O3/c1-31(2,3)17-27(42)37-18-19-5-12-25(33)24(15-19)30(43)38-21-8-11-23-26(16-21)39-28(40-29(23)41-13-4-14-41)20-6-9-22(10-7-20)44-32(34,35)36/h5-12,15-16H,4,13-14,17-18H2,1-3H3,(H,37,42)(H,38,43)
InChIKeyQVHOCMHKILOMBE-UHFFFAOYSA-N
XLogP7.36
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.08
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(azetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 177344831
N-[4-(azetidin-1-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide
CID 177344827
N-[4-(azetidin-1-yl)-2-phenylquinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide
CID 177344701
N-[4-(azetidin-1-yl)-2-(2-fluorophenyl)quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide
CID 177344951
2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-phenylquinazolin-7-yl]benzamide
CID 177344929
N-[4-(azetidin-1-yl)-2-(2-methylphenyl)quinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide
CID 177344923
2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[3-(trifluoromethoxy)phenyl]quinazolin-7-yl]benzamide
CID 177344777
2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-(2-methylphenyl)quinazolin-7-yl]benzamide
CID 177344824
2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-5-[(3,3,3-trifluoropropanoylamino)methyl]benzamide
CID 177344641
2-chloro-N-[2-(3,4-dichlorophenyl)-4-(methylamino)quinazolin-7-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 177344673
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-[2-(6-methoxy-3-pyridinyl)-4-(methylamino)quinazolin-7-yl]benzamide
CID 177344655

Frequently Asked Questions

What is the IUPAC name of N-[4-(azetidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-7-yl]-2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]benzamide?
The IUPAC name of N-[4-(azetidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-7-yl]-2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]benzamide (CID 177344890) is N-[4-(azetidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-7-yl]-2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]benzamide.
What is the SMILES notation for N-[4-(azetidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-7-yl]-2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]benzamide?
The canonical SMILES for N-[4-(azetidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-7-yl]-2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]benzamide is CC(C)(C)CC(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc3c(N4CCC4)nc(-c4ccc(OC(F)(F)F)cc4)nc3c2)c1.
What is the InChIKey of N-[4-(azetidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-7-yl]-2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]benzamide?
The InChIKey is QVHOCMHKILOMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF3N5O3/c1-31(2,3)17-27(42)37-18-19-5-12-25(33)24(15-19)30(43)38-21-8-11-23-26(16-21)39-28(40-29(23)41-13-4-14-41)20-6-9-22(10-7-20)44-32(34,35)36/h5-12,15-16H,4,13-14,17-18H2,1-3H3,(H,37,42)(H,38,43).
What are the key properties of N-[4-(azetidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-7-yl]-2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]benzamide?
N-[4-(azetidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-7-yl]-2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]benzamide has a molecular weight of 626.08 g/mol, XLogP of 7.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azetidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-7-yl]-2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]benzamide is sourced from PubChem (CID 177344890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).