(3S,4S)-4-[(dimethylamino)methyl]-N-(2-fluoro-4-methylphenyl)-3-hydroxypiperidine-1-carboxamide

C16H24FN3O2 — CID 72920199

IUPAC(3S,4S)-4-[(dimethylamino)methyl]-N-(2-fluoro-4-methylphenyl)-3-hydroxypiperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CN(C)C)[C@H](O)C2)c(F)c1
InChIInChI=1S/C16H24FN3O2/c1-11-4-5-14(13(17)8-11)18-16(22)20-7-6-12(9-19(2)3)15(21)10-20/h4-5,8,12,15,21H,6-7,9-10H2,1-3H3,(H,18,22)/t12-,15+/m0/s1
InChIKeyJAKIENFNYOAMEZ-SWLSCSKDSA-N
MW309.38 g/mol
LogP1.91
Rot. Bonds3

About (3S,4S)-4-[(dimethylamino)methyl]-N-(2-fluoro-4-methylphenyl)-3-hydroxypiperidine-1-carboxamide

(3S,4S)-4-[(dimethylamino)methyl]-N-(2-fluoro-4-methylphenyl)-3-hydroxypiperidine-1-carboxamide (PubChem CID 72920199) has the molecular formula C16H24FN3O2 and a molecular weight of 309.38 g/mol. Its IUPAC name is (3S,4S)-4-[(dimethylamino)methyl]-N-(2-fluoro-4-methylphenyl)-3-hydroxypiperidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-[(dimethylamino)methyl]-N-(2-fluoro-4-methylphenyl)-3-hydroxypiperidine-1-carboxamide
PubChem CID72920199
Molecular FormulaC16H24FN3O2
Molecular Weight309.38 g/mol
Exact Mass309.19
IUPAC Name(3S,4S)-4-[(dimethylamino)methyl]-N-(2-fluoro-4-methylphenyl)-3-hydroxypiperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CN(C)C)[C@H](O)C2)c(F)c1
InChIInChI=1S/C16H24FN3O2/c1-11-4-5-14(13(17)8-11)18-16(22)20-7-6-12(9-19(2)3)15(21)10-20/h4-5,8,12,15,21H,6-7,9-10H2,1-3H3,(H,18,22)/t12-,15+/m0/s1
InChIKeyJAKIENFNYOAMEZ-SWLSCSKDSA-N
XLogP1.91
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(2,4-difluorophenyl)-3-[(dimethylamino)methyl]piperidine-1-carboxamide
CID 94797423
(1S,7R)-N-(2-fluoro-4-methylphenyl)-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide
CID 124885359
(2S)-N-(2-fluoro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104556
(3S,4R)-N-(5-fluoro-2-methylphenyl)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carboxamide
CID 56892475
(3S,4S)-N-[3-(4-chlorophenyl)phenyl]-4-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide
CID 74238020
1-[(2-fluoro-4-methylphenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79383497
(3R)-3-hydroxy-N-(2-methoxy-4-methylphenyl)pyrrolidine-1-carboxamide
CID 111431556
(3S)-N-(2,4-difluorophenyl)-3-(N,4-dimethylanilino)piperidine-1-carboxamide
CID 97350787
3-[(3S,4R)-1-[(2,4-difluorophenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 133117449
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836488
(4aR,8aR)-N-(2-fluoro-5-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944857
3-fluoro-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 64597823

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(dimethylamino)methyl]-N-(2-fluoro-4-methylphenyl)-3-hydroxypiperidine-1-carboxamide?
The IUPAC name of (3S,4S)-4-[(dimethylamino)methyl]-N-(2-fluoro-4-methylphenyl)-3-hydroxypiperidine-1-carboxamide (CID 72920199) is (3S,4S)-4-[(dimethylamino)methyl]-N-(2-fluoro-4-methylphenyl)-3-hydroxypiperidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-4-[(dimethylamino)methyl]-N-(2-fluoro-4-methylphenyl)-3-hydroxypiperidine-1-carboxamide?
The canonical SMILES for (3S,4S)-4-[(dimethylamino)methyl]-N-(2-fluoro-4-methylphenyl)-3-hydroxypiperidine-1-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H](CN(C)C)[C@H](O)C2)c(F)c1.
What is the InChIKey of (3S,4S)-4-[(dimethylamino)methyl]-N-(2-fluoro-4-methylphenyl)-3-hydroxypiperidine-1-carboxamide?
The InChIKey is JAKIENFNYOAMEZ-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H24FN3O2/c1-11-4-5-14(13(17)8-11)18-16(22)20-7-6-12(9-19(2)3)15(21)10-20/h4-5,8,12,15,21H,6-7,9-10H2,1-3H3,(H,18,22)/t12-,15+/m0/s1.
What are the key properties of (3S,4S)-4-[(dimethylamino)methyl]-N-(2-fluoro-4-methylphenyl)-3-hydroxypiperidine-1-carboxamide?
(3S,4S)-4-[(dimethylamino)methyl]-N-(2-fluoro-4-methylphenyl)-3-hydroxypiperidine-1-carboxamide has a molecular weight of 309.38 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(dimethylamino)methyl]-N-(2-fluoro-4-methylphenyl)-3-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 72920199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).