(2S,4S)-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide

C19H27ClFN3O — CID 120641228

IUPAC(2S,4S)-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide
SMILESCCN1CCC(NC(=O)[C@H]2CCN[C@@H](C)C2)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H27ClFN3O/c1-3-24-9-7-17(18(24)13-4-5-15(20)16(21)11-13)23-19(25)14-6-8-22-12(2)10-14/h4-5,11-12,14,17-18,22H,3,6-10H2,1-2H3,(H,23,25)/t12-,14-,17?,18?/m0/s1
InChIKeyJAEMOBAYGVXDDE-ISGHGUFCSA-N
MW367.90 g/mol
LogP3.12
Rot. Bonds4

About (2S,4S)-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide

(2S,4S)-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide (PubChem CID 120641228) has the molecular formula C19H27ClFN3O and a molecular weight of 367.90 g/mol. Its IUPAC name is (2S,4S)-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide
PubChem CID120641228
Molecular FormulaC19H27ClFN3O
Molecular Weight367.90 g/mol
Exact Mass367.18
IUPAC Name(2S,4S)-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide
SMILESCCN1CCC(NC(=O)[C@H]2CCN[C@@H](C)C2)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H27ClFN3O/c1-3-24-9-7-17(18(24)13-4-5-15(20)16(21)11-13)23-19(25)14-6-8-22-12(2)10-14/h4-5,11-12,14,17-18,22H,3,6-10H2,1-2H3,(H,23,25)/t12-,14-,17?,18?/m0/s1
InChIKeyJAEMOBAYGVXDDE-ISGHGUFCSA-N
XLogP3.12
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]propanamide;hydrochloride
CID 120874045
(2S,4S)-N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide
CID 120640597
(2S,4S)-N-(4-chloro-3-fluorophenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120620459
(2R)-N-[(2S,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-6-oxopiperidine-2-carboxamide
CID 146150243
cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066314
cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066287
N-(3,4-dichlorophenyl)-2-methylpiperidine-4-carboxamide
CID 106738581
(2S,4S)-N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120632019
(2S,4S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120631803
N-(2-ethylcyclopropyl)-2-methylpiperidine-4-carboxamide
CID 106832165
4-chloro-3-fluoro-N-(2-methylpiperidin-4-yl)benzamide
CID 107990993
(2S,4S)-N-[(4-chloro-3-fluorophenyl)methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride
CID 120640700

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide?
The IUPAC name of (2S,4S)-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide (CID 120641228) is (2S,4S)-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide?
The canonical SMILES for (2S,4S)-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide is CCN1CCC(NC(=O)[C@H]2CCN[C@@H](C)C2)C1c1ccc(Cl)c(F)c1.
What is the InChIKey of (2S,4S)-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide?
The InChIKey is JAEMOBAYGVXDDE-ISGHGUFCSA-N. The full InChI is InChI=1S/C19H27ClFN3O/c1-3-24-9-7-17(18(24)13-4-5-15(20)16(21)11-13)23-19(25)14-6-8-22-12(2)10-14/h4-5,11-12,14,17-18,22H,3,6-10H2,1-2H3,(H,23,25)/t12-,14-,17?,18?/m0/s1.
What are the key properties of (2S,4S)-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide?
(2S,4S)-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide has a molecular weight of 367.90 g/mol, XLogP of 3.12, 4 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-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide is sourced from PubChem (CID 120641228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).