(4-chlorophenyl)-[(3S,4S)-3-hydroxy-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]methanone

C20H23ClN4O2 — CID 56872333

IUPAC(4-chlorophenyl)-[(3S,4S)-3-hydroxy-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1C[C@H](O)[C@@H](N2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C20H23ClN4O2/c21-16-6-4-15(5-7-16)20(27)25-13-17(18(26)14-25)23-9-11-24(12-10-23)19-3-1-2-8-22-19/h1-8,17-18,26H,9-14H2/t17-,18-/m0/s1
InChIKeyVMFKSTYBWHOABB-ROUUACIJSA-N
MW386.88 g/mol
LogP1.74
Rot. Bonds3

About (4-chlorophenyl)-[(3S,4S)-3-hydroxy-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]methanone

(4-chlorophenyl)-[(3S,4S)-3-hydroxy-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 56872333) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is (4-chlorophenyl)-[(3S,4S)-3-hydroxy-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(3S,4S)-3-hydroxy-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]methanone
PubChem CID56872333
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name(4-chlorophenyl)-[(3S,4S)-3-hydroxy-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1C[C@H](O)[C@@H](N2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C20H23ClN4O2/c21-16-6-4-15(5-7-16)20(27)25-13-17(18(26)14-25)23-9-11-24(12-10-23)19-3-1-2-8-22-19/h1-8,17-18,26H,9-14H2/t17-,18-/m0/s1
InChIKeyVMFKSTYBWHOABB-ROUUACIJSA-N
XLogP1.74
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(3S,4S)-3-hydroxy-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(3S,4S)-3-hydroxy-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]methanone (CID 56872333) is (4-chlorophenyl)-[(3S,4S)-3-hydroxy-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(3S,4S)-3-hydroxy-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(3S,4S)-3-hydroxy-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1C[C@H](O)[C@@H](N2CCN(c3ccccn3)CC2)C1.
What is the InChIKey of (4-chlorophenyl)-[(3S,4S)-3-hydroxy-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is VMFKSTYBWHOABB-ROUUACIJSA-N. The full InChI is InChI=1S/C20H23ClN4O2/c21-16-6-4-15(5-7-16)20(27)25-13-17(18(26)14-25)23-9-11-24(12-10-23)19-3-1-2-8-22-19/h1-8,17-18,26H,9-14H2/t17-,18-/m0/s1.
What are the key properties of (4-chlorophenyl)-[(3S,4S)-3-hydroxy-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]methanone?
(4-chlorophenyl)-[(3S,4S)-3-hydroxy-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 386.88 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(3S,4S)-3-hydroxy-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 56872333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).