(3S,4R)-4-(acetamidomethyl)-3-(dimethylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide

C18H27FN4O2 — CID 91920907

IUPAC(3S,4R)-4-(acetamidomethyl)-3-(dimethylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
SMILESCC(=O)NC[C@H]1CCN(C(=O)NCc2ccc(F)cc2)C[C@H]1N(C)C
InChIInChI=1S/C18H27FN4O2/c1-13(24)20-11-15-8-9-23(12-17(15)22(2)3)18(25)21-10-14-4-6-16(19)7-5-14/h4-7,15,17H,8-12H2,1-3H3,(H,20,24)(H,21,25)/t15-,17-/m1/s1
InChIKeyKKWBXUYNGGMHRS-NVXWUHKLSA-N
MW350.44 g/mol
LogP1.42
Rot. Bonds5

About (3S,4R)-4-(acetamidomethyl)-3-(dimethylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide

(3S,4R)-4-(acetamidomethyl)-3-(dimethylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide (PubChem CID 91920907) has the molecular formula C18H27FN4O2 and a molecular weight of 350.44 g/mol. Its IUPAC name is (3S,4R)-4-(acetamidomethyl)-3-(dimethylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(acetamidomethyl)-3-(dimethylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
PubChem CID91920907
Molecular FormulaC18H27FN4O2
Molecular Weight350.44 g/mol
Exact Mass350.21
IUPAC Name(3S,4R)-4-(acetamidomethyl)-3-(dimethylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
SMILESCC(=O)NC[C@H]1CCN(C(=O)NCc2ccc(F)cc2)C[C@H]1N(C)C
InChIInChI=1S/C18H27FN4O2/c1-13(24)20-11-15-8-9-23(12-17(15)22(2)3)18(25)21-10-14-4-6-16(19)7-5-14/h4-7,15,17H,8-12H2,1-3H3,(H,20,24)(H,21,25)/t15-,17-/m1/s1
InChIKeyKKWBXUYNGGMHRS-NVXWUHKLSA-N
XLogP1.42
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[6-(dimethylamino)pyridazin-3-yl]oxy-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide
CID 90639799
N-[(4-fluorophenyl)methyl]-4-(2-methoxyethoxy)piperidine-1-carboxamide
CID 91918293
4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 63550040
3-(4,6-dimethylpyrimidin-2-yl)oxy-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 122258095
(3R)-N-[(4-fluorophenyl)methyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide
CID 126425242
4-[3-(dimethylamino)propyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113106114
3-(5-chloropyrimidin-2-yl)oxy-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide
CID 119100545
N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-(2-hydroxypropan-2-yl)azetidine-1-carboxamide
CID 154738777
(3S)-N-[(4-fluorophenyl)methyl]-3-pyridazin-3-yloxypiperidine-1-carboxamide
CID 100640493
N-[(4-fluorophenyl)methyl]-4-pyridazin-3-yloxypiperidine-1-carboxamide
CID 90559393
4,4-difluoro-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 154575378
1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 106900468

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(acetamidomethyl)-3-(dimethylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide?
The IUPAC name of (3S,4R)-4-(acetamidomethyl)-3-(dimethylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide (CID 91920907) is (3S,4R)-4-(acetamidomethyl)-3-(dimethylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-4-(acetamidomethyl)-3-(dimethylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide?
The canonical SMILES for (3S,4R)-4-(acetamidomethyl)-3-(dimethylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide is CC(=O)NC[C@H]1CCN(C(=O)NCc2ccc(F)cc2)C[C@H]1N(C)C.
What is the InChIKey of (3S,4R)-4-(acetamidomethyl)-3-(dimethylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide?
The InChIKey is KKWBXUYNGGMHRS-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H27FN4O2/c1-13(24)20-11-15-8-9-23(12-17(15)22(2)3)18(25)21-10-14-4-6-16(19)7-5-14/h4-7,15,17H,8-12H2,1-3H3,(H,20,24)(H,21,25)/t15-,17-/m1/s1.
What are the key properties of (3S,4R)-4-(acetamidomethyl)-3-(dimethylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide?
(3S,4R)-4-(acetamidomethyl)-3-(dimethylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide has a molecular weight of 350.44 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(acetamidomethyl)-3-(dimethylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 91920907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).