(3S)-N-[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide

C18H27F2N3O — CID 99628195

IUPAC(3S)-N-[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
SMILESCC(C)[C@@H](NC(=O)N1CC[C@@H](CN(C)C)C1)c1ccc(F)cc1F
InChIInChI=1S/C18H27F2N3O/c1-12(2)17(15-6-5-14(19)9-16(15)20)21-18(24)23-8-7-13(11-23)10-22(3)4/h5-6,9,12-13,17H,7-8,10-11H2,1-4H3,(H,21,24)/t13-,17+/m0/s1
InChIKeyDINCZISZMLOAAK-SUMWQHHRSA-N
MW339.43 g/mol
LogP3.26
Rot. Bonds5

About (3S)-N-[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide

(3S)-N-[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide (PubChem CID 99628195) has the molecular formula C18H27F2N3O and a molecular weight of 339.43 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
PubChem CID99628195
Molecular FormulaC18H27F2N3O
Molecular Weight339.43 g/mol
Exact Mass339.21
IUPAC Name(3S)-N-[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
SMILESCC(C)[C@@H](NC(=O)N1CC[C@@H](CN(C)C)C1)c1ccc(F)cc1F
InChIInChI=1S/C18H27F2N3O/c1-12(2)17(15-6-5-14(19)9-16(15)20)21-18(24)23-8-7-13(11-23)10-22(3)4/h5-6,9,12-13,17H,7-8,10-11H2,1-4H3,(H,21,24)/t13-,17+/m0/s1
InChIKeyDINCZISZMLOAAK-SUMWQHHRSA-N
XLogP3.26
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(3,4-difluorophenyl)butan-2-yl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
CID 91661432
(3S)-N-(2,4-difluorophenyl)-3-[(dimethylamino)methyl]piperidine-1-carboxamide
CID 94797423
1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122009563
(3R)-N-[2-(2,4-difluorophenoxy)ethyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
CID 99626997
(3aS,8aR)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-6-carboxamide
CID 154760666
1-[1-(2,4-difluorophenyl)butylcarbamoyl]piperidine-4-carboxylic acid
CID 122006451
(3R)-N-(2-cyclopentyloxy-4-fluorophenyl)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
CID 99856429
1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid
CID 122009567
(3S)-3-[(dimethylamino)methyl]-N-[(1R)-1-(2-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-1-carboxamide
CID 99856503
(3R)-3-[[ethyl(methyl)amino]methyl]-N-[(2R)-1-(3-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxamide
CID 129378442
3-(hydroxymethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]pyrrolidine-1-carboxamide
CID 111443553
1-(2,4-difluorophenyl)-2-[4-[(dimethylamino)methyl]piperidin-1-yl]ethanamine
CID 107520324

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide (CID 99628195) is (3S)-N-[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide is CC(C)[C@@H](NC(=O)N1CC[C@@H](CN(C)C)C1)c1ccc(F)cc1F.
What is the InChIKey of (3S)-N-[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide?
The InChIKey is DINCZISZMLOAAK-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H27F2N3O/c1-12(2)17(15-6-5-14(19)9-16(15)20)21-18(24)23-8-7-13(11-23)10-22(3)4/h5-6,9,12-13,17H,7-8,10-11H2,1-4H3,(H,21,24)/t13-,17+/m0/s1.
What are the key properties of (3S)-N-[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide?
(3S)-N-[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide has a molecular weight of 339.43 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 99628195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).