(3S,5S)-5-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)pyrrolidin-3-ol

C21H26ClN3O — CID 168679026

IUPAC(3S,5S)-5-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)pyrrolidin-3-ol
SMILESO[C@H]1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C21H26ClN3O/c22-17-6-4-16(5-7-17)13-19-14-20(26)15-25(19)18-8-11-24(12-9-18)21-3-1-2-10-23-21/h1-7,10,18-20,26H,8-9,11-15H2/t19-,20-/m0/s1
InChIKeyLHGSCSVXVROEGG-PMACEKPBSA-N
MW371.91 g/mol
LogP3.38
Rot. Bonds4

About (3S,5S)-5-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)pyrrolidin-3-ol

(3S,5S)-5-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)pyrrolidin-3-ol (PubChem CID 168679026) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is (3S,5S)-5-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5S)-5-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)pyrrolidin-3-ol
PubChem CID168679026
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Name(3S,5S)-5-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)pyrrolidin-3-ol
SMILESO[C@H]1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C21H26ClN3O/c22-17-6-4-16(5-7-17)13-19-14-20(26)15-25(19)18-8-11-24(12-9-18)21-3-1-2-10-23-21/h1-7,10,18-20,26H,8-9,11-15H2/t19-,20-/m0/s1
InChIKeyLHGSCSVXVROEGG-PMACEKPBSA-N
XLogP3.38
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,5S)-5-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)pyrrolidin-3-ol (CID 168679026) is (3S,5S)-5-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,5S)-5-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,5S)-5-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)pyrrolidin-3-ol is O[C@H]1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3ccccn3)CC2)C1.
What is the InChIKey of (3S,5S)-5-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)pyrrolidin-3-ol?
The InChIKey is LHGSCSVXVROEGG-PMACEKPBSA-N. The full InChI is InChI=1S/C21H26ClN3O/c22-17-6-4-16(5-7-17)13-19-14-20(26)15-25(19)18-8-11-24(12-9-18)21-3-1-2-10-23-21/h1-7,10,18-20,26H,8-9,11-15H2/t19-,20-/m0/s1.
What are the key properties of (3S,5S)-5-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)pyrrolidin-3-ol?
(3S,5S)-5-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)pyrrolidin-3-ol has a molecular weight of 371.91 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[(4-chlorophenyl)methyl]-1-(1-pyridin-2-ylpiperidin-4-yl)pyrrolidin-3-ol is sourced from PubChem (CID 168679026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).