1-benzyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxamide

C14H18F3N3O — CID 60999133

IUPAC1-benzyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxamide
SMILESNC(=O)C1(NCC(F)(F)F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)9-19-13(12(18)21)6-7-20(10-13)8-11-4-2-1-3-5-11/h1-5,19H,6-10H2,(H2,18,21)
InChIKeyHHIGCBWGMDKRLN-UHFFFAOYSA-N
MW301.31 g/mol
LogP1.27
Rot. Bonds5

About 1-benzyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxamide

1-benzyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxamide (PubChem CID 60999133) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 1-benzyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxamide
PubChem CID60999133
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name1-benzyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxamide
SMILESNC(=O)C1(NCC(F)(F)F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)9-19-13(12(18)21)6-7-20(10-13)8-11-4-2-1-3-5-11/h1-5,19H,6-10H2,(H2,18,21)
InChIKeyHHIGCBWGMDKRLN-UHFFFAOYSA-N
XLogP1.27
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxamide
CID 154385489
1-benzyl-4-((1,2,3,4,5,6-13C6)cyclohexatrienylamino)piperidine-4-carboxamide
CID 45040221
1-benzyl-4-(2-methylpropylamino)piperidine-4-carboxamide
CID 60995368
1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 159201320
1-ethyl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxamide
CID 54893206
1-benzyl-3-(trifluoromethyl)pyrrolidin-3-amine
CID 53403180
3-amino-1-benzylpiperidine-3-carboxamide
CID 60795458
ethyl 1-benzyl-3-(propylamino)pyrrolidine-3-carboxylate
CID 60796783
1-benzyl-3-(methylamino)piperidine-3-carboxylic acid
CID 43753689
1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid;hydrochloride
CID 71758384
1-benzyl-3-(2,2,2-trifluoroethylamino)piperidine-3-carbonitrile
CID 60998906
4-(benzylamino)-1-(2-phenylethyl)piperidine-4-carboxamide
CID 113225254

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxamide?
The IUPAC name of 1-benzyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxamide (CID 60999133) is 1-benzyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-benzyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxamide is NC(=O)C1(NCC(F)(F)F)CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxamide?
The InChIKey is HHIGCBWGMDKRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c15-14(16,17)9-19-13(12(18)21)6-7-20(10-13)8-11-4-2-1-3-5-11/h1-5,19H,6-10H2,(H2,18,21).
What are the key properties of 1-benzyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxamide?
1-benzyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxamide has a molecular weight of 301.31 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxamide is sourced from PubChem (CID 60999133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).