(4-chlorophenyl)-[4-[4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone

C23H22ClF3N6O2 — CID 66968347

IUPAC(4-chlorophenyl)-[4-[4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(C2CN(c3nc(C(F)(F)F)nc4cnccc34)CC2O)CC1
InChIInChI=1S/C23H22ClF3N6O2/c24-15-3-1-14(2-4-15)21(35)32-9-7-31(8-10-32)18-12-33(13-19(18)34)20-16-5-6-28-11-17(16)29-22(30-20)23(25,26)27/h1-6,11,18-19,34H,7-10,12-13H2
InChIKeyIMTWSXVZNLJCRG-UHFFFAOYSA-N
MW506.92 g/mol
LogP2.70
Rot. Bonds3

About (4-chlorophenyl)-[4-[4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone

(4-chlorophenyl)-[4-[4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone (PubChem CID 66968347) has the molecular formula C23H22ClF3N6O2 and a molecular weight of 506.92 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
PubChem CID66968347
Molecular FormulaC23H22ClF3N6O2
Molecular Weight506.92 g/mol
Exact Mass506.14
IUPAC Name(4-chlorophenyl)-[4-[4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(C2CN(c3nc(C(F)(F)F)nc4cnccc34)CC2O)CC1
InChIInChI=1S/C23H22ClF3N6O2/c24-15-3-1-14(2-4-15)21(35)32-9-7-31(8-10-32)18-12-33(13-19(18)34)20-16-5-6-28-11-17(16)29-22(30-20)23(25,26)27/h1-6,11,18-19,34H,7-10,12-13H2
InChIKeyIMTWSXVZNLJCRG-UHFFFAOYSA-N
XLogP2.70
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.92
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone (CID 66968347) is (4-chlorophenyl)-[4-[4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCN(C2CN(c3nc(C(F)(F)F)nc4cnccc34)CC2O)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-[4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone?
The InChIKey is IMTWSXVZNLJCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N6O2/c24-15-3-1-14(2-4-15)21(35)32-9-7-31(8-10-32)18-12-33(13-19(18)34)20-16-5-6-28-11-17(16)29-22(30-20)23(25,26)27/h1-6,11,18-19,34H,7-10,12-13H2.
What are the key properties of (4-chlorophenyl)-[4-[4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone?
(4-chlorophenyl)-[4-[4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone has a molecular weight of 506.92 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 66968347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).