(3S)-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpyrrolidine-3-carboxamide

C14H18F2N2O2 — CID 125147439

IUPAC(3S)-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpyrrolidine-3-carboxamide
SMILESCOc1ccc(CN(C)C(=O)[C@]2(F)CCNC2)cc1F
InChIInChI=1S/C14H18F2N2O2/c1-18(13(19)14(16)5-6-17-9-14)8-10-3-4-12(20-2)11(15)7-10/h3-4,7,17H,5-6,8-9H2,1-2H3/t14-/m0/s1
InChIKeyZJHPHGNIMUBDSN-AWEZNQCLSA-N
MW284.31 g/mol
LogP1.49
Rot. Bonds4

About (3S)-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpyrrolidine-3-carboxamide

(3S)-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpyrrolidine-3-carboxamide (PubChem CID 125147439) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is (3S)-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpyrrolidine-3-carboxamide
PubChem CID125147439
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name(3S)-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpyrrolidine-3-carboxamide
SMILESCOc1ccc(CN(C)C(=O)[C@]2(F)CCNC2)cc1F
InChIInChI=1S/C14H18F2N2O2/c1-18(13(19)14(16)5-6-17-9-14)8-10-3-4-12(20-2)11(15)7-10/h3-4,7,17H,5-6,8-9H2,1-2H3/t14-/m0/s1
InChIKeyZJHPHGNIMUBDSN-AWEZNQCLSA-N
XLogP1.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-1-phenylcyclobutane-1-carboxamide
CID 134041085
2-(3-fluoro-4-methoxyphenyl)-1-(3-methylpyrrolidin-3-yl)ethanone
CID 116569863
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248
N-[(3,4-difluorophenyl)methyl]-N-methyl-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106980069
(3S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 81125207
N-[(3,4-difluorophenyl)methyl]-4-ethyl-N-methylpiperidine-4-carboxamide
CID 63128540
N-[(4-hydroxy-3-methoxyphenyl)methyl]-4-methoxy-N-methylpiperidine-4-carboxamide;hydrochloride
CID 119705016
(3S)-N-[(2-ethoxyphenyl)methyl]-3-fluoro-N-methylpyrrolidine-3-carboxamide
CID 124588666
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231403
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide
CID 54867216
4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzamide
CID 60652530
N-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(methoxymethyl)-N-methylpiperidine-4-carboxamide;hydrochloride
CID 120625054

Frequently Asked Questions

What is the IUPAC name of (3S)-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpyrrolidine-3-carboxamide (CID 125147439) is (3S)-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpyrrolidine-3-carboxamide is COc1ccc(CN(C)C(=O)[C@]2(F)CCNC2)cc1F.
What is the InChIKey of (3S)-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpyrrolidine-3-carboxamide?
The InChIKey is ZJHPHGNIMUBDSN-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c1-18(13(19)14(16)5-6-17-9-14)8-10-3-4-12(20-2)11(15)7-10/h3-4,7,17H,5-6,8-9H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpyrrolidine-3-carboxamide?
(3S)-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpyrrolidine-3-carboxamide has a molecular weight of 284.31 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 125147439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).