4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-N-methyl-2-(trifluoromethyl)quinazoline-6-carboxamide

C26H26ClF3N6O3 — CID 58451001

IUPAC4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-N-methyl-2-(trifluoromethyl)quinazoline-6-carboxamide
SMILESCNC(=O)c1ccc2nc(C(F)(F)F)nc(N3C[C@@H](O)[C@H](N4CCN(C(=O)c5ccc(Cl)cc5)CC4)C3)c2c1
InChIInChI=1S/C26H26ClF3N6O3/c1-31-23(38)16-4-7-19-18(12-16)22(33-25(32-19)26(28,29)30)36-13-20(21(37)14-36)34-8-10-35(11-9-34)24(39)15-2-5-17(27)6-3-15/h2-7,12,20-21,37H,8-11,13-14H2,1H3,(H,31,38)/t20-,21-/m1/s1
InChIKeyUVAIFGKRIMRYOM-NHCUHLMSSA-N
MW562.98 g/mol
LogP2.67
Rot. Bonds4

About 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-N-methyl-2-(trifluoromethyl)quinazoline-6-carboxamide

4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-N-methyl-2-(trifluoromethyl)quinazoline-6-carboxamide (PubChem CID 58451001) has the molecular formula C26H26ClF3N6O3 and a molecular weight of 562.98 g/mol. Its IUPAC name is 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-N-methyl-2-(trifluoromethyl)quinazoline-6-carboxamide.

Molecular Properties

Compound Name4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-N-methyl-2-(trifluoromethyl)quinazoline-6-carboxamide
PubChem CID58451001
Molecular FormulaC26H26ClF3N6O3
Molecular Weight562.98 g/mol
Exact Mass562.17
IUPAC Name4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-N-methyl-2-(trifluoromethyl)quinazoline-6-carboxamide
SMILESCNC(=O)c1ccc2nc(C(F)(F)F)nc(N3C[C@@H](O)[C@H](N4CCN(C(=O)c5ccc(Cl)cc5)CC4)C3)c2c1
InChIInChI=1S/C26H26ClF3N6O3/c1-31-23(38)16-4-7-19-18(12-16)22(33-25(32-19)26(28,29)30)36-13-20(21(37)14-36)34-8-10-35(11-9-34)24(39)15-2-5-17(27)6-3-15/h2-7,12,20-21,37H,8-11,13-14H2,1H3,(H,31,38)/t20-,21-/m1/s1
InChIKeyUVAIFGKRIMRYOM-NHCUHLMSSA-N
XLogP2.67
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.98
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-N-methyl-2-(trifluoromethyl)quinazoline-6-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-N-methyl-2-(trifluoromethyl)quinazoline-6-carboxamide?
The IUPAC name of 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-N-methyl-2-(trifluoromethyl)quinazoline-6-carboxamide (CID 58451001) is 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-N-methyl-2-(trifluoromethyl)quinazoline-6-carboxamide.
What is the SMILES notation for 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-N-methyl-2-(trifluoromethyl)quinazoline-6-carboxamide?
The canonical SMILES for 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-N-methyl-2-(trifluoromethyl)quinazoline-6-carboxamide is CNC(=O)c1ccc2nc(C(F)(F)F)nc(N3C[C@@H](O)[C@H](N4CCN(C(=O)c5ccc(Cl)cc5)CC4)C3)c2c1.
What is the InChIKey of 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-N-methyl-2-(trifluoromethyl)quinazoline-6-carboxamide?
The InChIKey is UVAIFGKRIMRYOM-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H26ClF3N6O3/c1-31-23(38)16-4-7-19-18(12-16)22(33-25(32-19)26(28,29)30)36-13-20(21(37)14-36)34-8-10-35(11-9-34)24(39)15-2-5-17(27)6-3-15/h2-7,12,20-21,37H,8-11,13-14H2,1H3,(H,31,38)/t20-,21-/m1/s1.
What are the key properties of 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-N-methyl-2-(trifluoromethyl)quinazoline-6-carboxamide?
4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-N-methyl-2-(trifluoromethyl)quinazoline-6-carboxamide has a molecular weight of 562.98 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-N-methyl-2-(trifluoromethyl)quinazoline-6-carboxamide is sourced from PubChem (CID 58451001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).