4-[(3S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]-1-methyl-2-(trifluoromethyl)-2H-quinazoline-6-carbonitrile

C26H26ClF3N6O — CID 143255959

IUPAC4-[(3S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]-1-methyl-2-(trifluoromethyl)-2H-quinazoline-6-carbonitrile
SMILESCN1c2ccc(C#N)cc2C(N2CC[C@H](N3CCN(C(=O)c4ccc(Cl)cc4)CC3)C2)=NC1C(F)(F)F
InChIInChI=1S/C26H26ClF3N6O/c1-33-22-7-2-17(15-31)14-21(22)23(32-25(33)26(28,29)30)36-9-8-20(16-36)34-10-12-35(13-11-34)24(37)18-3-5-19(27)6-4-18/h2-7,14,20,25H,8-13,16H2,1H3/t20-,25?/m0/s1
InChIKeyQEHNQDDQTJDAQL-JINQPTGOSA-N
MW530.98 g/mol
LogP3.83
Rot. Bonds2

About 4-[(3S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]-1-methyl-2-(trifluoromethyl)-2H-quinazoline-6-carbonitrile

4-[(3S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]-1-methyl-2-(trifluoromethyl)-2H-quinazoline-6-carbonitrile (PubChem CID 143255959) has the molecular formula C26H26ClF3N6O and a molecular weight of 530.98 g/mol. Its IUPAC name is 4-[(3S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]-1-methyl-2-(trifluoromethyl)-2H-quinazoline-6-carbonitrile.

Molecular Properties

Compound Name4-[(3S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]-1-methyl-2-(trifluoromethyl)-2H-quinazoline-6-carbonitrile
PubChem CID143255959
Molecular FormulaC26H26ClF3N6O
Molecular Weight530.98 g/mol
Exact Mass530.18
IUPAC Name4-[(3S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]-1-methyl-2-(trifluoromethyl)-2H-quinazoline-6-carbonitrile
SMILESCN1c2ccc(C#N)cc2C(N2CC[C@H](N3CCN(C(=O)c4ccc(Cl)cc4)CC3)C2)=NC1C(F)(F)F
InChIInChI=1S/C26H26ClF3N6O/c1-33-22-7-2-17(15-31)14-21(22)23(32-25(33)26(28,29)30)36-9-8-20(16-36)34-10-12-35(13-11-34)24(37)18-3-5-19(27)6-4-18/h2-7,14,20,25H,8-13,16H2,1H3/t20-,25?/m0/s1
InChIKeyQEHNQDDQTJDAQL-JINQPTGOSA-N
XLogP3.83
TPSA66.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.98
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(3S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]-1-methyl-2-(trifluoromethyl)-2H-quinazoline-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-chloro-2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]urea
CID 123301688
(4-chlorophenyl)-[4-(1-pyrazin-2-ylpyrrolidin-3-yl)piperazin-1-yl]methanone
CID 143256088
3-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 822324
(4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride
CID 162320465
4-[4-(azetidin-3-yl)piperazine-1-carbonyl]benzonitrile
CID 66203293
5-chloro-N-[(4-chlorophenyl)methyl]-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
CID 59427752
(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58451078
(4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58683592
(4-chlorophenyl)-[(3S)-3-[4-(7-methylquinolin-4-yl)piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 143257021
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
(4-chlorophenyl)-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 143256950
3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 47536123

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]-1-methyl-2-(trifluoromethyl)-2H-quinazoline-6-carbonitrile?
The IUPAC name of 4-[(3S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]-1-methyl-2-(trifluoromethyl)-2H-quinazoline-6-carbonitrile (CID 143255959) is 4-[(3S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]-1-methyl-2-(trifluoromethyl)-2H-quinazoline-6-carbonitrile.
What is the SMILES notation for 4-[(3S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]-1-methyl-2-(trifluoromethyl)-2H-quinazoline-6-carbonitrile?
The canonical SMILES for 4-[(3S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]-1-methyl-2-(trifluoromethyl)-2H-quinazoline-6-carbonitrile is CN1c2ccc(C#N)cc2C(N2CC[C@H](N3CCN(C(=O)c4ccc(Cl)cc4)CC3)C2)=NC1C(F)(F)F.
What is the InChIKey of 4-[(3S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]-1-methyl-2-(trifluoromethyl)-2H-quinazoline-6-carbonitrile?
The InChIKey is QEHNQDDQTJDAQL-JINQPTGOSA-N. The full InChI is InChI=1S/C26H26ClF3N6O/c1-33-22-7-2-17(15-31)14-21(22)23(32-25(33)26(28,29)30)36-9-8-20(16-36)34-10-12-35(13-11-34)24(37)18-3-5-19(27)6-4-18/h2-7,14,20,25H,8-13,16H2,1H3/t20-,25?/m0/s1.
What are the key properties of 4-[(3S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]-1-methyl-2-(trifluoromethyl)-2H-quinazoline-6-carbonitrile?
4-[(3S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]-1-methyl-2-(trifluoromethyl)-2H-quinazoline-6-carbonitrile has a molecular weight of 530.98 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]-1-methyl-2-(trifluoromethyl)-2H-quinazoline-6-carbonitrile is sourced from PubChem (CID 143255959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).