(4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone

C25H25ClF3N5O2 — CID 58451035

IUPAC(4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
SMILESCc1ccc2nc(C(F)(F)F)nc(N3C[C@H](O)[C@@H](N4CCN(C(=O)c5ccc(Cl)cc5)CC4)C3)c2c1
InChIInChI=1S/C25H25ClF3N5O2/c1-15-2-7-19-18(12-15)22(31-24(30-19)25(27,28)29)34-13-20(21(35)14-34)32-8-10-33(11-9-32)23(36)16-3-5-17(26)6-4-16/h2-7,12,20-21,35H,8-11,13-14H2,1H3/t20-,21-/m0/s1
InChIKeyXYRKUALEJYVBIY-SFTDATJTSA-N
MW519.96 g/mol
LogP3.62
Rot. Bonds3

About (4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone

(4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone (PubChem CID 58451035) has the molecular formula C25H25ClF3N5O2 and a molecular weight of 519.96 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
PubChem CID58451035
Molecular FormulaC25H25ClF3N5O2
Molecular Weight519.96 g/mol
Exact Mass519.16
IUPAC Name(4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
SMILESCc1ccc2nc(C(F)(F)F)nc(N3C[C@H](O)[C@@H](N4CCN(C(=O)c5ccc(Cl)cc5)CC4)C3)c2c1
InChIInChI=1S/C25H25ClF3N5O2/c1-15-2-7-19-18(12-15)22(31-24(30-19)25(27,28)29)34-13-20(21(35)14-34)32-8-10-33(11-9-32)23(36)16-3-5-17(26)6-4-16/h2-7,12,20-21,35H,8-11,13-14H2,1H3/t20-,21-/m0/s1
InChIKeyXYRKUALEJYVBIY-SFTDATJTSA-N
XLogP3.62
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.96
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone (CID 58451035) is (4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone is Cc1ccc2nc(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-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone?
The InChIKey is XYRKUALEJYVBIY-SFTDATJTSA-N. The full InChI is InChI=1S/C25H25ClF3N5O2/c1-15-2-7-19-18(12-15)22(31-24(30-19)25(27,28)29)34-13-20(21(35)14-34)32-8-10-33(11-9-32)23(36)16-3-5-17(26)6-4-16/h2-7,12,20-21,35H,8-11,13-14H2,1H3/t20-,21-/m0/s1.
What are the key properties of (4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone?
(4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone has a molecular weight of 519.96 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 58451035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).