1-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]-3-methylurea

C26H27ClF3N7O3 — CID 76789480

IUPAC1-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]-3-methylurea
SMILESCNC(=O)Nc1ccc2nc(C(F)(F)F)nc(N3CC(O)C(N4CCN(C(=O)c5ccc(Cl)cc5)CC4)C3)c2c1
InChIInChI=1S/C26H27ClF3N7O3/c1-31-25(40)32-17-6-7-19-18(12-17)22(34-24(33-19)26(28,29)30)37-13-20(21(38)14-37)35-8-10-36(11-9-35)23(39)15-2-4-16(27)5-3-15/h2-7,12,20-21,38H,8-11,13-14H2,1H3,(H2,31,32,40)
InChIKeyFKWPHNAJIIYKAZ-UHFFFAOYSA-N
MW578.00 g/mol
LogP3.06
Rot. Bonds4

About 1-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]-3-methylurea

1-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]-3-methylurea (PubChem CID 76789480) has the molecular formula C26H27ClF3N7O3 and a molecular weight of 578.00 g/mol. Its IUPAC name is 1-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]-3-methylurea
PubChem CID76789480
Molecular FormulaC26H27ClF3N7O3
Molecular Weight578.00 g/mol
Exact Mass577.18
IUPAC Name1-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]-3-methylurea
SMILESCNC(=O)Nc1ccc2nc(C(F)(F)F)nc(N3CC(O)C(N4CCN(C(=O)c5ccc(Cl)cc5)CC4)C3)c2c1
InChIInChI=1S/C26H27ClF3N7O3/c1-31-25(40)32-17-6-7-19-18(12-17)22(34-24(33-19)26(28,29)30)37-13-20(21(38)14-37)35-8-10-36(11-9-35)23(39)15-2-4-16(27)5-3-15/h2-7,12,20-21,38H,8-11,13-14H2,1H3,(H2,31,32,40)
InChIKeyFKWPHNAJIIYKAZ-UHFFFAOYSA-N
XLogP3.06
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.00
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl N-[4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate
CID 58450945
methyl N-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate
CID 76789479
4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid
CID 11705706
4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid
CID 67500490
(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-(2-phenylquinazolin-4-yl)pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58451026
(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)-[4-[1-(4-chlorophenyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone
CID 66968652
(4-chlorophenyl)-[4-(4-hydroxy-1-isoquinolin-1-ylpyrrolidin-3-yl)piperazin-1-yl]methanone
CID 66967931
4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide
CID 71054779
methyl 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate
CID 58451142
(4-chlorophenyl)-[4-[(3R,4R)-1-[5-(4-chlorophenyl)pyrimidin-2-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58451050

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]-3-methylurea?
The IUPAC name of 1-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]-3-methylurea (CID 76789480) is 1-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]-3-methylurea.
What is the SMILES notation for 1-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]-3-methylurea?
The canonical SMILES for 1-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]-3-methylurea is CNC(=O)Nc1ccc2nc(C(F)(F)F)nc(N3CC(O)C(N4CCN(C(=O)c5ccc(Cl)cc5)CC4)C3)c2c1.
What is the InChIKey of 1-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]-3-methylurea?
The InChIKey is FKWPHNAJIIYKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N7O3/c1-31-25(40)32-17-6-7-19-18(12-17)22(34-24(33-19)26(28,29)30)37-13-20(21(38)14-37)35-8-10-36(11-9-35)23(39)15-2-4-16(27)5-3-15/h2-7,12,20-21,38H,8-11,13-14H2,1H3,(H2,31,32,40).
What are the key properties of 1-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]-3-methylurea?
1-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]-3-methylurea has a molecular weight of 578.00 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]-3-methylurea is sourced from PubChem (CID 76789480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).