(3S)-3-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-N-phenylpiperidine-1,3-dicarboxamide

C25H31ClN4O2 — CID 51924944

IUPAC(3S)-3-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
SMILESO=C(NC[C@@H](c1ccccc1Cl)N1CCCC1)[C@H]1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C25H31ClN4O2/c26-22-13-5-4-12-21(22)23(29-14-6-7-15-29)17-27-24(31)19-9-8-16-30(18-19)25(32)28-20-10-2-1-3-11-20/h1-5,10-13,19,23H,6-9,14-18H2,(H,27,31)(H,28,32)/t19-,23-/m0/s1
InChIKeyQQCVUALXUOEVOR-CVDCTZTESA-N
MW455.00 g/mol
LogP4.54
Rot. Bonds6

About (3S)-3-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-N-phenylpiperidine-1,3-dicarboxamide

(3S)-3-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-N-phenylpiperidine-1,3-dicarboxamide (PubChem CID 51924944) has the molecular formula C25H31ClN4O2 and a molecular weight of 455.00 g/mol. Its IUPAC name is (3S)-3-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-N-phenylpiperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-3-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
PubChem CID51924944
Molecular FormulaC25H31ClN4O2
Molecular Weight455.00 g/mol
Exact Mass454.21
IUPAC Name(3S)-3-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
SMILESO=C(NC[C@@H](c1ccccc1Cl)N1CCCC1)[C@H]1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C25H31ClN4O2/c26-22-13-5-4-12-21(22)23(29-14-6-7-15-29)17-27-24(31)19-9-8-16-30(18-19)25(32)28-20-10-2-1-3-11-20/h1-5,10-13,19,23H,6-9,14-18H2,(H,27,31)(H,28,32)/t19-,23-/m0/s1
InChIKeyQQCVUALXUOEVOR-CVDCTZTESA-N
XLogP4.54
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.00
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-N-(2-chlorophenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 8865149
3-N-(2-anilino-2-oxoethyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 55991364
3-N-[(2R)-2-(ethylamino)propyl]-1-N-phenylpiperidine-1,3-dicarboxamide;hydrochloride
CID 120650058
(3S)-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 51887575
(3R)-3-N-(4-chlorophenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9073266
(3S)-N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 51934569
ethyl 4-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]piperidine-1-carboxylate
CID 24638597
3-N-[2-(cycloheptylamino)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 119620174
3-N-ethyl-1-N-[4-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 50846126
(3R)-1-N-phenyl-3-N-(thiophen-2-ylmethyl)piperidine-1,3-dicarboxamide
CID 7435297
3-N-[3-(methylamino)propyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 119431536
1-N-phenyl-3-N-[(1-phenylcyclobutyl)methyl]piperidine-1,3-dicarboxamide
CID 24614563

Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-N-phenylpiperidine-1,3-dicarboxamide?
The IUPAC name of (3S)-3-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-N-phenylpiperidine-1,3-dicarboxamide (CID 51924944) is (3S)-3-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-N-phenylpiperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-3-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-N-phenylpiperidine-1,3-dicarboxamide?
The canonical SMILES for (3S)-3-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-N-phenylpiperidine-1,3-dicarboxamide is O=C(NC[C@@H](c1ccccc1Cl)N1CCCC1)[C@H]1CCCN(C(=O)Nc2ccccc2)C1.
What is the InChIKey of (3S)-3-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-N-phenylpiperidine-1,3-dicarboxamide?
The InChIKey is QQCVUALXUOEVOR-CVDCTZTESA-N. The full InChI is InChI=1S/C25H31ClN4O2/c26-22-13-5-4-12-21(22)23(29-14-6-7-15-29)17-27-24(31)19-9-8-16-30(18-19)25(32)28-20-10-2-1-3-11-20/h1-5,10-13,19,23H,6-9,14-18H2,(H,27,31)(H,28,32)/t19-,23-/m0/s1.
What are the key properties of (3S)-3-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-N-phenylpiperidine-1,3-dicarboxamide?
(3S)-3-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-N-phenylpiperidine-1,3-dicarboxamide has a molecular weight of 455.00 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-N-phenylpiperidine-1,3-dicarboxamide is sourced from PubChem (CID 51924944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).