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

C25H25ClF3N5O3 — CID 58451062

IUPAC(4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-(hydroxymethyl)-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN([C@H]2CN(c3nc(C(F)(F)F)nc4ccc(CO)cc34)C[C@@H]2O)CC1
InChIInChI=1S/C25H25ClF3N5O3/c26-17-4-2-16(3-5-17)23(37)33-9-7-32(8-10-33)20-12-34(13-21(20)36)22-18-11-15(14-35)1-6-19(18)30-24(31-22)25(27,28)29/h1-6,11,20-21,35-36H,7-10,12-14H2/t20-,21-/m0/s1
InChIKeyZIBORJQKAIDGST-SFTDATJTSA-N
MW535.95 g/mol
LogP2.80
Rot. Bonds4

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

(4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-(hydroxymethyl)-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone (PubChem CID 58451062) has the molecular formula C25H25ClF3N5O3 and a molecular weight of 535.95 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-(hydroxymethyl)-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-(hydroxymethyl)-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
PubChem CID58451062
Molecular FormulaC25H25ClF3N5O3
Molecular Weight535.95 g/mol
Exact Mass535.16
IUPAC Name(4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-(hydroxymethyl)-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN([C@H]2CN(c3nc(C(F)(F)F)nc4ccc(CO)cc34)C[C@@H]2O)CC1
InChIInChI=1S/C25H25ClF3N5O3/c26-17-4-2-16(3-5-17)23(37)33-9-7-32(8-10-33)20-12-34(13-21(20)36)22-18-11-15(14-35)1-6-19(18)30-24(31-22)25(27,28)29/h1-6,11,20-21,35-36H,7-10,12-14H2/t20-,21-/m0/s1
InChIKeyZIBORJQKAIDGST-SFTDATJTSA-N
XLogP2.80
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.95
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone (CID 58451062) is (4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCN([C@H]2CN(c3nc(C(F)(F)F)nc4ccc(CO)cc34)C[C@@H]2O)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-(hydroxymethyl)-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone?
The InChIKey is ZIBORJQKAIDGST-SFTDATJTSA-N. The full InChI is InChI=1S/C25H25ClF3N5O3/c26-17-4-2-16(3-5-17)23(37)33-9-7-32(8-10-33)20-12-34(13-21(20)36)22-18-11-15(14-35)1-6-19(18)30-24(31-22)25(27,28)29/h1-6,11,20-21,35-36H,7-10,12-14H2/t20-,21-/m0/s1.
What are the key properties of (4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-(hydroxymethyl)-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone?
(4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-(hydroxymethyl)-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone has a molecular weight of 535.95 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-(hydroxymethyl)-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 58451062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).