3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-6-[3-(trifluoromethyl)phenyl]-4H-quinazoline-4-carboxamide

C30H30ClF3N4O — CID 140762502

About 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-6-[3-(trifluoromethyl)phenyl]-4H-quinazoline-4-carboxamide

3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-6-[3-(trifluoromethyl)phenyl]-4H-quinazoline-4-carboxamide (PubChem CID 140762502) has the molecular formula C30H30ClF3N4O and a molecular weight of 555.04 g/mol. Its IUPAC name is 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-6-[3-(trifluoromethyl)phenyl]-4H-quinazoline-4-carboxamide.

Molecular Properties

• Compound Name: 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-6-[3-(trifluoromethyl)phenyl]-4H-quinazoline-4-carboxamide
• PubChem CID: 140762502
• Molecular Formula: C30H30ClF3N4O
• Molecular Weight: 555.04 g/mol
• Exact Mass: 554.21
• IUPAC Name: 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-6-[3-(trifluoromethyl)phenyl]-4H-quinazoline-4-carboxamide
• SMILES: Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cccc(C(F)(F)F)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
• InChI: InChI=1S/C30H30ClF3N4O/c1-18-10-22(31)14-24(11-18)38-17-36-27-12-19(2)25(20-6-4-7-21(13-20)30(32,33)34)15-26(27)28(38)29(39)37(3)16-23-8-5-9-35-23/h4,6-7,10-15,17,23,28,35H,5,8-9,16H2,1-3H3/t23-,28?/m0/s1
• InChIKey: BGCWGYWXJCZLKO-UHFKCPIBSA-N
• XLogP: 7.07
• TPSA: 47.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.04
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-6-[3-(trifluoromethyl)phenyl]-4H-quinazoline-4-carboxamide?

The IUPAC name of 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-6-[3-(trifluoromethyl)phenyl]-4H-quinazoline-4-carboxamide (CID 140762502) is 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-6-[3-(trifluoromethyl)phenyl]-4H-quinazoline-4-carboxamide.

What is the SMILES notation for 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-6-[3-(trifluoromethyl)phenyl]-4H-quinazoline-4-carboxamide?

The canonical SMILES for 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-6-[3-(trifluoromethyl)phenyl]-4H-quinazoline-4-carboxamide is Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cccc(C(F)(F)F)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1.

What is the InChIKey of 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-6-[3-(trifluoromethyl)phenyl]-4H-quinazoline-4-carboxamide?

The InChIKey is BGCWGYWXJCZLKO-UHFKCPIBSA-N. The full InChI is InChI=1S/C30H30ClF3N4O/c1-18-10-22(31)14-24(11-18)38-17-36-27-12-19(2)25(20-6-4-7-21(13-20)30(32,33)34)15-26(27)28(38)29(39)37(3)16-23-8-5-9-35-23/h4,6-7,10-15,17,23,28,35H,5,8-9,16H2,1-3H3/t23-,28?/m0/s1.

What are the key properties of 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-6-[3-(trifluoromethyl)phenyl]-4H-quinazoline-4-carboxamide?

3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-6-[3-(trifluoromethyl)phenyl]-4H-quinazoline-4-carboxamide has a molecular weight of 555.04 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-6-[3-(trifluoromethyl)phenyl]-4H-quinazoline-4-carboxamide is sourced from PubChem (CID 140762502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).