N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-(pyrrolidin-1-ylmethyl)benzamide

C28H25F3N4O2 — CID 58552920

IUPACN-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-(pyrrolidin-1-ylmethyl)benzamide
SMILESCn1c(-c2cccc(C(F)(F)F)c2)nc2c(NC(=O)c3cccc(CN4CCCC4)c3)cccc2c1=O
InChIInChI=1S/C28H25F3N4O2/c1-34-25(19-8-5-10-21(16-19)28(29,30)31)33-24-22(27(34)37)11-6-12-23(24)32-26(36)20-9-4-7-18(15-20)17-35-13-2-3-14-35/h4-12,15-16H,2-3,13-14,17H2,1H3,(H,32,36)
InChIKeyRGWHWMXCDWICKI-UHFFFAOYSA-N
MW506.53 g/mol
LogP5.47
Rot. Bonds5

About N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-(pyrrolidin-1-ylmethyl)benzamide

N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-(pyrrolidin-1-ylmethyl)benzamide (PubChem CID 58552920) has the molecular formula C28H25F3N4O2 and a molecular weight of 506.53 g/mol. Its IUPAC name is N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-(pyrrolidin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-(pyrrolidin-1-ylmethyl)benzamide
PubChem CID58552920
Molecular FormulaC28H25F3N4O2
Molecular Weight506.53 g/mol
Exact Mass506.19
IUPAC NameN-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-(pyrrolidin-1-ylmethyl)benzamide
SMILESCn1c(-c2cccc(C(F)(F)F)c2)nc2c(NC(=O)c3cccc(CN4CCCC4)c3)cccc2c1=O
InChIInChI=1S/C28H25F3N4O2/c1-34-25(19-8-5-10-21(16-19)28(29,30)31)33-24-22(27(34)37)11-6-12-23(24)32-26(36)20-9-4-7-18(15-20)17-35-13-2-3-14-35/h4-12,15-16H,2-3,13-14,17H2,1H3,(H,32,36)
InChIKeyRGWHWMXCDWICKI-UHFFFAOYSA-N
XLogP5.47
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-(pyrrolidin-1-ylmethyl)benzamide?
The IUPAC name of N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-(pyrrolidin-1-ylmethyl)benzamide (CID 58552920) is N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-(pyrrolidin-1-ylmethyl)benzamide.
What is the SMILES notation for N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-(pyrrolidin-1-ylmethyl)benzamide?
The canonical SMILES for N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-(pyrrolidin-1-ylmethyl)benzamide is Cn1c(-c2cccc(C(F)(F)F)c2)nc2c(NC(=O)c3cccc(CN4CCCC4)c3)cccc2c1=O.
What is the InChIKey of N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-(pyrrolidin-1-ylmethyl)benzamide?
The InChIKey is RGWHWMXCDWICKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O2/c1-34-25(19-8-5-10-21(16-19)28(29,30)31)33-24-22(27(34)37)11-6-12-23(24)32-26(36)20-9-4-7-18(15-20)17-35-13-2-3-14-35/h4-12,15-16H,2-3,13-14,17H2,1H3,(H,32,36).
What are the key properties of N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-(pyrrolidin-1-ylmethyl)benzamide?
N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-(pyrrolidin-1-ylmethyl)benzamide has a molecular weight of 506.53 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-(pyrrolidin-1-ylmethyl)benzamide is sourced from PubChem (CID 58552920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).