(3R)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide

C22H28FN3O2S — CID 51952463

IUPAC(3R)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide
SMILESCN(C)[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1)c1cccs1
InChIInChI=1S/C22H28FN3O2S/c1-25(2)19(20-6-4-12-29-20)14-24-22(28)17-5-3-11-26(15-17)21(27)13-16-7-9-18(23)10-8-16/h4,6-10,12,17,19H,3,5,11,13-15H2,1-2H3,(H,24,28)/t17-,19+/m1/s1
InChIKeyNHVYILMJRIJWMW-MJGOQNOKSA-N
MW417.55 g/mol
LogP3.09
Rot. Bonds7

About (3R)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide

(3R)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide (PubChem CID 51952463) has the molecular formula C22H28FN3O2S and a molecular weight of 417.55 g/mol. Its IUPAC name is (3R)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide
PubChem CID51952463
Molecular FormulaC22H28FN3O2S
Molecular Weight417.55 g/mol
Exact Mass417.19
IUPAC Name(3R)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide
SMILESCN(C)[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1)c1cccs1
InChIInChI=1S/C22H28FN3O2S/c1-25(2)19(20-6-4-12-29-20)14-24-22(28)17-5-3-11-26(15-17)21(27)13-16-7-9-18(23)10-8-16/h4,6-10,12,17,19H,3,5,11,13-15H2,1-2H3,(H,24,28)/t17-,19+/m1/s1
InChIKeyNHVYILMJRIJWMW-MJGOQNOKSA-N
XLogP3.09
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-fluorophenyl)acetyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 55739487
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 17499690
(3R)-1-[2-(4-fluorophenyl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 94168679
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-2-(4-fluorophenyl)acetamide
CID 30834307
N',1-bis[2-(4-fluorophenyl)acetyl]piperidine-3-carbohydrazide
CID 55738620
1-[2-(4-fluorophenyl)acetyl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperidine-3-carboxamide
CID 55749531
1-[2-(4-fluorophenyl)acetyl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
CID 56586095
(3S)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 51966873
(3R)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 35060631
(3S)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 35060642
1-[2-(4-fluorophenyl)acetyl]-N-(2-propan-2-ylphenyl)piperidine-3-carboxamide
CID 55738740
1-[2-(4-fluorophenyl)acetyl]-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide
CID 110001085

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide (CID 51952463) is (3R)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide is CN(C)[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1)c1cccs1.
What is the InChIKey of (3R)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide?
The InChIKey is NHVYILMJRIJWMW-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H28FN3O2S/c1-25(2)19(20-6-4-12-29-20)14-24-22(28)17-5-3-11-26(15-17)21(27)13-16-7-9-18(23)10-8-16/h4,6-10,12,17,19H,3,5,11,13-15H2,1-2H3,(H,24,28)/t17-,19+/m1/s1.
What are the key properties of (3R)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide?
(3R)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide has a molecular weight of 417.55 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 51952463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).