(3S,4S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,4-dimethylpyrrolidine-3-carboxamide

C14H18ClFN2O — CID 98540400

IUPAC(3S,4S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,4-dimethylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CNC[C@H]1C(=O)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H18ClFN2O/c1-9-6-17-7-10(9)14(19)18(2)8-11-12(15)4-3-5-13(11)16/h3-5,9-10,17H,6-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyGIXMMTQZEUERKF-NXEZZACHSA-N
MW284.76 g/mol
LogP2.29
Rot. Bonds3

About (3S,4S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,4-dimethylpyrrolidine-3-carboxamide

(3S,4S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,4-dimethylpyrrolidine-3-carboxamide (PubChem CID 98540400) has the molecular formula C14H18ClFN2O and a molecular weight of 284.76 g/mol. Its IUPAC name is (3S,4S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,4-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,4-dimethylpyrrolidine-3-carboxamide
PubChem CID98540400
Molecular FormulaC14H18ClFN2O
Molecular Weight284.76 g/mol
Exact Mass284.11
IUPAC Name(3S,4S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,4-dimethylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CNC[C@H]1C(=O)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H18ClFN2O/c1-9-6-17-7-10(9)14(19)18(2)8-11-12(15)4-3-5-13(11)16/h3-5,9-10,17H,6-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyGIXMMTQZEUERKF-NXEZZACHSA-N
XLogP2.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methylpyrrolidine-3-carboxamide
CID 63715633
2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974416
2-(2-chloro-6-fluorophenyl)-1-(4-methylpyrrolidin-3-yl)ethanone
CID 116572464
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119682901
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpiperidine-4-carboxamide;hydrochloride
CID 119267724
2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylcyclopentane-1-carboxamide;hydrochloride
CID 119682870
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
(3S,4S)-N-benzyl-N,4-dimethylpyrrolidine-3-carboxamide
CID 98541238
(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 61165389
(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119267731
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 93367483
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-piperidin-4-ylacetamide;hydrochloride
CID 119682888

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,4-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,4-dimethylpyrrolidine-3-carboxamide (CID 98540400) is (3S,4S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,4-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,4-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,4-dimethylpyrrolidine-3-carboxamide is C[C@@H]1CNC[C@H]1C(=O)N(C)Cc1c(F)cccc1Cl.
What is the InChIKey of (3S,4S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,4-dimethylpyrrolidine-3-carboxamide?
The InChIKey is GIXMMTQZEUERKF-NXEZZACHSA-N. The full InChI is InChI=1S/C14H18ClFN2O/c1-9-6-17-7-10(9)14(19)18(2)8-11-12(15)4-3-5-13(11)16/h3-5,9-10,17H,6-8H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,4-dimethylpyrrolidine-3-carboxamide?
(3S,4S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,4-dimethylpyrrolidine-3-carboxamide has a molecular weight of 284.76 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,4-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 98540400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).