1-benzyl-N-(2-piperidin-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride

C20H29ClF3N3O — CID 119558260

IUPAC1-benzyl-N-(2-piperidin-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.O=C(NCCC1CCCNC1)C1(C(F)(F)F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C20H28F3N3O.ClH/c21-20(22,23)19(18(27)25-11-8-16-7-4-10-24-13-16)9-12-26(15-19)14-17-5-2-1-3-6-17;/h1-3,5-6,16,24H,4,7-15H2,(H,25,27);1H
InChIKeyKPQNHTMERFOTHE-UHFFFAOYSA-N
MW419.92 g/mol
LogP3.37
Rot. Bonds6

About 1-benzyl-N-(2-piperidin-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride

1-benzyl-N-(2-piperidin-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 119558260) has the molecular formula C20H29ClF3N3O and a molecular weight of 419.92 g/mol. Its IUPAC name is 1-benzyl-N-(2-piperidin-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-benzyl-N-(2-piperidin-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID119558260
Molecular FormulaC20H29ClF3N3O
Molecular Weight419.92 g/mol
Exact Mass419.20
IUPAC Name1-benzyl-N-(2-piperidin-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.O=C(NCCC1CCCNC1)C1(C(F)(F)F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C20H28F3N3O.ClH/c21-20(22,23)19(18(27)25-11-8-16-7-4-10-24-13-16)9-12-26(15-19)14-17-5-2-1-3-6-17;/h1-3,5-6,16,24H,4,7-15H2,(H,25,27);1H
InChIKeyKPQNHTMERFOTHE-UHFFFAOYSA-N
XLogP3.37
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120946487
N-(3-aminopropyl)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119407848
1-benzyl-N-piperidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 119389165
2-(4-benzylpiperazin-1-yl)-N-(2-piperidin-3-ylethyl)acetamide
CID 119555709
1-benzyl-N-(2-piperidin-3-ylethyl)piperidine-2-carboxamide;dihydrochloride
CID 119558347
2-(4-benzylpiperazin-1-yl)-N-(piperidin-3-ylmethyl)acetamide;dihydrochloride
CID 119460597
1-benzoyl-3-methyl-N-(2-piperidin-3-ylethyl)piperidine-3-carboxamide
CID 119557726
1-benzyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 56522219
(4-aminopiperidin-1-yl)-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 119375806
(2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 124693393
2-(4-benzylpiperazin-1-yl)-N-(piperidin-3-ylmethyl)acetamide
CID 119460598
1-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 86878555

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(2-piperidin-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of 1-benzyl-N-(2-piperidin-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride (CID 119558260) is 1-benzyl-N-(2-piperidin-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-benzyl-N-(2-piperidin-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for 1-benzyl-N-(2-piperidin-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride is Cl.O=C(NCCC1CCCNC1)C1(C(F)(F)F)CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-N-(2-piperidin-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is KPQNHTMERFOTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O.ClH/c21-20(22,23)19(18(27)25-11-8-16-7-4-10-24-13-16)9-12-26(15-19)14-17-5-2-1-3-6-17;/h1-3,5-6,16,24H,4,7-15H2,(H,25,27);1H.
What are the key properties of 1-benzyl-N-(2-piperidin-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride?
1-benzyl-N-(2-piperidin-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 419.92 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(2-piperidin-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119558260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).