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

C27H23F3N4O2 — CID 58552898

IUPACN-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-pyrrolidin-1-ylbenzamide
SMILESCn1c(-c2cccc(C(F)(F)F)c2)nc2c(NC(=O)c3cccc(N4CCCC4)c3)cccc2c1=O
InChIInChI=1S/C27H23F3N4O2/c1-33-24(17-7-4-9-19(15-17)27(28,29)30)32-23-21(26(33)36)11-6-12-22(23)31-25(35)18-8-5-10-20(16-18)34-13-2-3-14-34/h4-12,15-16H,2-3,13-14H2,1H3,(H,31,35)
InChIKeyRWHYYBZVCPWSHJ-UHFFFAOYSA-N
MW492.50 g/mol
LogP5.47
Rot. Bonds4

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

N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-pyrrolidin-1-ylbenzamide (PubChem CID 58552898) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-pyrrolidin-1-ylbenzamide
PubChem CID58552898
Molecular FormulaC27H23F3N4O2
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC NameN-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-pyrrolidin-1-ylbenzamide
SMILESCn1c(-c2cccc(C(F)(F)F)c2)nc2c(NC(=O)c3cccc(N4CCCC4)c3)cccc2c1=O
InChIInChI=1S/C27H23F3N4O2/c1-33-24(17-7-4-9-19(15-17)27(28,29)30)32-23-21(26(33)36)11-6-12-22(23)31-25(35)18-8-5-10-20(16-18)34-13-2-3-14-34/h4-12,15-16H,2-3,13-14H2,1H3,(H,31,35)
InChIKeyRWHYYBZVCPWSHJ-UHFFFAOYSA-N
XLogP5.47
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
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-ylbenzamide?
The IUPAC name of N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-pyrrolidin-1-ylbenzamide (CID 58552898) is N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-pyrrolidin-1-ylbenzamide is Cn1c(-c2cccc(C(F)(F)F)c2)nc2c(NC(=O)c3cccc(N4CCCC4)c3)cccc2c1=O.
What is the InChIKey of N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-pyrrolidin-1-ylbenzamide?
The InChIKey is RWHYYBZVCPWSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c1-33-24(17-7-4-9-19(15-17)27(28,29)30)32-23-21(26(33)36)11-6-12-22(23)31-25(35)18-8-5-10-20(16-18)34-13-2-3-14-34/h4-12,15-16H,2-3,13-14H2,1H3,(H,31,35).
What are the key properties of N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-pyrrolidin-1-ylbenzamide?
N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-3-pyrrolidin-1-ylbenzamide has a molecular weight of 492.50 g/mol, XLogP of 5.47, 4 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-ylbenzamide is sourced from PubChem (CID 58552898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).