(3S)-1-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]piperidin-3-ol

C20H25ClN4O — CID 95862936

IUPAC(3S)-1-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]piperidin-3-ol
SMILESO[C@H]1CCCN(c2nccc(C3(c4ccccc4Cl)CCNCC3)n2)C1
InChIInChI=1S/C20H25ClN4O/c21-17-6-2-1-5-16(17)20(8-11-22-12-9-20)18-7-10-23-19(24-18)25-13-3-4-15(26)14-25/h1-2,5-7,10,15,22,26H,3-4,8-9,11-14H2/t15-/m0/s1
InChIKeyALINOUWNHGHZKT-HNNXBMFYSA-N
MW372.90 g/mol
LogP2.76
Rot. Bonds3

About (3S)-1-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]piperidin-3-ol

(3S)-1-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]piperidin-3-ol (PubChem CID 95862936) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is (3S)-1-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]piperidin-3-ol
PubChem CID95862936
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name(3S)-1-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]piperidin-3-ol
SMILESO[C@H]1CCCN(c2nccc(C3(c4ccccc4Cl)CCNCC3)n2)C1
InChIInChI=1S/C20H25ClN4O/c21-17-6-2-1-5-16(17)20(8-11-22-12-9-20)18-7-10-23-19(24-18)25-13-3-4-15(26)14-25/h1-2,5-7,10,15,22,26H,3-4,8-9,11-14H2/t15-/m0/s1
InChIKeyALINOUWNHGHZKT-HNNXBMFYSA-N
XLogP2.76
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]piperidin-3-ol?
The IUPAC name of (3S)-1-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]piperidin-3-ol (CID 95862936) is (3S)-1-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]piperidin-3-ol is O[C@H]1CCCN(c2nccc(C3(c4ccccc4Cl)CCNCC3)n2)C1.
What is the InChIKey of (3S)-1-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]piperidin-3-ol?
The InChIKey is ALINOUWNHGHZKT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25ClN4O/c21-17-6-2-1-5-16(17)20(8-11-22-12-9-20)18-7-10-23-19(24-18)25-13-3-4-15(26)14-25/h1-2,5-7,10,15,22,26H,3-4,8-9,11-14H2/t15-/m0/s1.
What are the key properties of (3S)-1-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]piperidin-3-ol?
(3S)-1-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]piperidin-3-ol has a molecular weight of 372.90 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]piperidin-3-ol is sourced from PubChem (CID 95862936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).