3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol

C22H19ClF3N3O — CID 90109898

IUPAC3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESOC(Cc1ccc(Nc2nc(-c3cccc(Cl)c3)nc3c2CCC3)cc1)C(F)(F)F
InChIInChI=1S/C22H19ClF3N3O/c23-15-4-1-3-14(12-15)20-28-18-6-2-5-17(18)21(29-20)27-16-9-7-13(8-10-16)11-19(30)22(24,25)26/h1,3-4,7-10,12,19,30H,2,5-6,11H2,(H,27,28,29)
InChIKeyZQKPMEWVIDZDOU-UHFFFAOYSA-N
MW433.86 g/mol
LogP5.49
Rot. Bonds5

About 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol

3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 90109898) has the molecular formula C22H19ClF3N3O and a molecular weight of 433.86 g/mol. Its IUPAC name is 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID90109898
Molecular FormulaC22H19ClF3N3O
Molecular Weight433.86 g/mol
Exact Mass433.12
IUPAC Name3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESOC(Cc1ccc(Nc2nc(-c3cccc(Cl)c3)nc3c2CCC3)cc1)C(F)(F)F
InChIInChI=1S/C22H19ClF3N3O/c23-15-4-1-3-14(12-15)20-28-18-6-2-5-17(18)21(29-20)27-16-9-7-13(8-10-16)11-19(30)22(24,25)26/h1,3-4,7-10,12,19,30H,2,5-6,11H2,(H,27,28,29)
InChIKeyZQKPMEWVIDZDOU-UHFFFAOYSA-N
XLogP5.49
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.86
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol (CID 90109898) is 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol is OC(Cc1ccc(Nc2nc(-c3cccc(Cl)c3)nc3c2CCC3)cc1)C(F)(F)F.
What is the InChIKey of 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is ZQKPMEWVIDZDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O/c23-15-4-1-3-14(12-15)20-28-18-6-2-5-17(18)21(29-20)27-16-9-7-13(8-10-16)11-19(30)22(24,25)26/h1,3-4,7-10,12,19,30H,2,5-6,11H2,(H,27,28,29).
What are the key properties of 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol?
3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 433.86 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 90109898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).