1-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]propan-1-one

C15H18ClF3N2O — CID 84589558

IUPAC1-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(NCc2cc(C(F)(F)F)ccc2Cl)C1
InChIInChI=1S/C15H18ClF3N2O/c1-2-14(22)21-6-5-12(9-21)20-8-10-7-11(15(17,18)19)3-4-13(10)16/h3-4,7,12,20H,2,5-6,8-9H2,1H3
InChIKeyUTYYPJLIVHIFAN-UHFFFAOYSA-N
MW334.77 g/mol
LogP3.46
Rot. Bonds4

About 1-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]propan-1-one

1-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]propan-1-one (PubChem CID 84589558) has the molecular formula C15H18ClF3N2O and a molecular weight of 334.77 g/mol. Its IUPAC name is 1-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]propan-1-one
PubChem CID84589558
Molecular FormulaC15H18ClF3N2O
Molecular Weight334.77 g/mol
Exact Mass334.11
IUPAC Name1-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(NCc2cc(C(F)(F)F)ccc2Cl)C1
InChIInChI=1S/C15H18ClF3N2O/c1-2-14(22)21-6-5-12(9-21)20-8-10-7-11(15(17,18)19)3-4-13(10)16/h3-4,7,12,20H,2,5-6,8-9H2,1H3
InChIKeyUTYYPJLIVHIFAN-UHFFFAOYSA-N
XLogP3.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.77
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Gsk-1482160
CID 23649427
(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide
CID 52944502
N-(2-chloro-4-fluorobenzyl)-1-isopropyl-5-oxoprolinamide
CID 20968164
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(4-fluoro-piperidin-1-yl)-butan-1-one
CID 11450265
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(3-fluoro-piperidin-1-yl)-butan-1-one
CID 11450266
(S)-N-(2,4-dichlorobenzyl)-N-(pyrrolidin-3-yl)pentanamide
CID 11515426
(S)-N-(2,4-dichlorobenzyl)-3-methyl-N-(pyrrolidin-3-yl)butanamide
CID 11529992
(R)-N-(2,3-dichlorobenzyl)-N-(pyrrolidin-3-yl)isobutyramide
CID 11544186
(S)-N-(2,4-dichlorobenzyl)-N-(pyrrolidin-3-yl)butyramide
CID 11558708
(S)-N-(2,3,4-trichlorobenzyl)-N-(pyrrolidin-3-yl)isobutyramide
CID 11573849
(S)-N-(2,4-dichlorobenzyl)-N-(pyrrolidin-3-yl)cyclopropanecarboxamide
CID 11580456
(S)-N-(2-chloro-4-fluorobenzyl)-N-(pyrrolidin-3-yl)isobutyramide
CID 11623560

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]propan-1-one (CID 84589558) is 1-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC(NCc2cc(C(F)(F)F)ccc2Cl)C1.
What is the InChIKey of 1-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is UTYYPJLIVHIFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3N2O/c1-2-14(22)21-6-5-12(9-21)20-8-10-7-11(15(17,18)19)3-4-13(10)16/h3-4,7,12,20H,2,5-6,8-9H2,1H3.
What are the key properties of 1-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]propan-1-one?
1-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 334.77 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 84589558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).