(2S,4S)-N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide

C18H26ClN3O — CID 120640597

IUPAC(2S,4S)-N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)NC2CCN(C)C2c2ccc(Cl)cc2)CCN1
InChIInChI=1S/C18H26ClN3O/c1-12-11-14(7-9-20-12)18(23)21-16-8-10-22(2)17(16)13-3-5-15(19)6-4-13/h3-6,12,14,16-17,20H,7-11H2,1-2H3,(H,21,23)/t12-,14-,16?,17?/m0/s1
InChIKeyJYXFFAUUNQTBLW-RDUJMCCZSA-N
MW335.88 g/mol
LogP2.59
Rot. Bonds3

About (2S,4S)-N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide

(2S,4S)-N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide (PubChem CID 120640597) has the molecular formula C18H26ClN3O and a molecular weight of 335.88 g/mol. Its IUPAC name is (2S,4S)-N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide
PubChem CID120640597
Molecular FormulaC18H26ClN3O
Molecular Weight335.88 g/mol
Exact Mass335.18
IUPAC Name(2S,4S)-N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)NC2CCN(C)C2c2ccc(Cl)cc2)CCN1
InChIInChI=1S/C18H26ClN3O/c1-12-11-14(7-9-20-12)18(23)21-16-8-10-22(2)17(16)13-3-5-15(19)6-4-13/h3-6,12,14,16-17,20H,7-11H2,1-2H3,(H,21,23)/t12-,14-,16?,17?/m0/s1
InChIKeyJYXFFAUUNQTBLW-RDUJMCCZSA-N
XLogP2.59
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide?
The IUPAC name of (2S,4S)-N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide (CID 120640597) is (2S,4S)-N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide?
The canonical SMILES for (2S,4S)-N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide is C[C@H]1C[C@@H](C(=O)NC2CCN(C)C2c2ccc(Cl)cc2)CCN1.
What is the InChIKey of (2S,4S)-N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide?
The InChIKey is JYXFFAUUNQTBLW-RDUJMCCZSA-N. The full InChI is InChI=1S/C18H26ClN3O/c1-12-11-14(7-9-20-12)18(23)21-16-8-10-22(2)17(16)13-3-5-15(19)6-4-13/h3-6,12,14,16-17,20H,7-11H2,1-2H3,(H,21,23)/t12-,14-,16?,17?/m0/s1.
What are the key properties of (2S,4S)-N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide?
(2S,4S)-N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide has a molecular weight of 335.88 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide is sourced from PubChem (CID 120640597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).