(3S)-N-(3-acetamido-4-fluorophenyl)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide

C17H25FN4O3 — CID 97436375

IUPAC(3S)-N-(3-acetamido-4-fluorophenyl)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide
SMILESCC(=O)Nc1cc(NC(=O)N2CCC[C@](O)(CN(C)C)C2)ccc1F
InChIInChI=1S/C17H25FN4O3/c1-12(23)19-15-9-13(5-6-14(15)18)20-16(24)22-8-4-7-17(25,11-22)10-21(2)3/h5-6,9,25H,4,7-8,10-11H2,1-3H3,(H,19,23)(H,20,24)/t17-/m0/s1
InChIKeyWBCDMPBCABENBY-KRWDZBQOSA-N
MW352.41 g/mol
LogP1.70
Rot. Bonds4

About (3S)-N-(3-acetamido-4-fluorophenyl)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide

(3S)-N-(3-acetamido-4-fluorophenyl)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide (PubChem CID 97436375) has the molecular formula C17H25FN4O3 and a molecular weight of 352.41 g/mol. Its IUPAC name is (3S)-N-(3-acetamido-4-fluorophenyl)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-acetamido-4-fluorophenyl)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide
PubChem CID97436375
Molecular FormulaC17H25FN4O3
Molecular Weight352.41 g/mol
Exact Mass352.19
IUPAC Name(3S)-N-(3-acetamido-4-fluorophenyl)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide
SMILESCC(=O)Nc1cc(NC(=O)N2CCC[C@](O)(CN(C)C)C2)ccc1F
InChIInChI=1S/C17H25FN4O3/c1-12(23)19-15-9-13(5-6-14(15)18)20-16(24)22-8-4-7-17(25,11-22)10-21(2)3/h5-6,9,25H,4,7-8,10-11H2,1-3H3,(H,19,23)(H,20,24)/t17-/m0/s1
InChIKeyWBCDMPBCABENBY-KRWDZBQOSA-N
XLogP1.70
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(dimethylamino)methyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxamide
CID 72931767
N-(3-acetamido-4-fluorophenyl)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.5]decane-9-carboxamide
CID 118773136
(3R)-3-[(dimethylamino)methyl]-N-(3-fluoro-4-methylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 97453605
N-(5-acetamido-2-fluorophenyl)-2-(1-hydroxycyclohexyl)acetamide
CID 111331778
(4R)-4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)azepane-1-carboxamide
CID 95723564
(4R)-N-(3-benzylphenyl)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carboxamide
CID 97283744
N-[(3-chlorophenyl)methyl]-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide
CID 119061187
(1R,2R,6S,7S)-N-(3-acetamido-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide
CID 72855276
N-(3-acetamido-4-fluorophenyl)-4-morpholin-4-ylsulfonylpiperazine-1-carboxamide
CID 55698487
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone
CID 172661402
N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 90728139
2-(3,4-dichlorophenyl)-1-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]ethanone
CID 56911883

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-acetamido-4-fluorophenyl)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide?
The IUPAC name of (3S)-N-(3-acetamido-4-fluorophenyl)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide (CID 97436375) is (3S)-N-(3-acetamido-4-fluorophenyl)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(3-acetamido-4-fluorophenyl)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide?
The canonical SMILES for (3S)-N-(3-acetamido-4-fluorophenyl)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide is CC(=O)Nc1cc(NC(=O)N2CCC[C@](O)(CN(C)C)C2)ccc1F.
What is the InChIKey of (3S)-N-(3-acetamido-4-fluorophenyl)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide?
The InChIKey is WBCDMPBCABENBY-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25FN4O3/c1-12(23)19-15-9-13(5-6-14(15)18)20-16(24)22-8-4-7-17(25,11-22)10-21(2)3/h5-6,9,25H,4,7-8,10-11H2,1-3H3,(H,19,23)(H,20,24)/t17-/m0/s1.
What are the key properties of (3S)-N-(3-acetamido-4-fluorophenyl)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide?
(3S)-N-(3-acetamido-4-fluorophenyl)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide has a molecular weight of 352.41 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-acetamido-4-fluorophenyl)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 97436375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).