1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-piperazin-1-ylethanone

C25H28Cl2F4N4O — CID 46207478

IUPAC1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-piperazin-1-ylethanone
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CN2CCNCC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H28Cl2F4N4O/c1-33(12-16-2-4-19(22(28)10-16)25(29,30)31)23-14-35(24(36)15-34-8-6-32-7-9-34)13-18(23)17-3-5-20(26)21(27)11-17/h2-5,10-11,18,23,32H,6-9,12-15H2,1H3/t18-,23+/m1/s1
InChIKeyQCAAAEWMHWQWOU-JPYJTQIMSA-N
MW547.42 g/mol
LogP4.48
Rot. Bonds6

About 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-piperazin-1-ylethanone

1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-piperazin-1-ylethanone (PubChem CID 46207478) has the molecular formula C25H28Cl2F4N4O and a molecular weight of 547.42 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-piperazin-1-ylethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-piperazin-1-ylethanone
PubChem CID46207478
Molecular FormulaC25H28Cl2F4N4O
Molecular Weight547.42 g/mol
Exact Mass546.16
IUPAC Name1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-piperazin-1-ylethanone
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CN2CCNCC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H28Cl2F4N4O/c1-33(12-16-2-4-19(22(28)10-16)25(29,30)31)23-14-35(24(36)15-34-8-6-32-7-9-34)13-18(23)17-3-5-20(26)21(27)11-17/h2-5,10-11,18,23,32H,6-9,12-15H2,1H3/t18-,23+/m1/s1
InChIKeyQCAAAEWMHWQWOU-JPYJTQIMSA-N
XLogP4.48
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 46208622
(R)-N-(2-(1-(2-(1-(3,4-dichlorobenzoyl)piperidin-4-yl)ethyl)pyrrolidin-3-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 46842236
(S)-N-((R or S)-(3-chloro-4-fluoro-phenyl)(cis-2,6-dimethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl)methyl)-2-oxoimidazolidine-4-carboxamide
CID 166905047
2-[(3,4-dichlorophenyl)methyl-methylamino]-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 44448732
(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide
CID 44534197
N-benzyl-2-[(3,4-dichlorophenyl)methyl-methylamino]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 53384016
(4S)-N-[(3-chloro-2,4-difluorophenyl)-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 162520896
H-D-Phe(4-CF3)-Phe(3,4-diCl)-Unk
CID 71185666
(2R)-N-[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-cyclohexyl-2-(methylamino)propanamide
CID 71186174
(2R)-2-[(7R,8aS)-7-amino-1-oxo-4-(2-phenylethyl)-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;hydrochloride
CID 155164382
US20230312528, Example 78A
CID 169429121
US20230312528, Example 78B
CID 169429122

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-piperazin-1-ylethanone?
The IUPAC name of 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-piperazin-1-ylethanone (CID 46207478) is 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-piperazin-1-ylethanone.
What is the SMILES notation for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-piperazin-1-ylethanone?
The canonical SMILES for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-piperazin-1-ylethanone is CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CN2CCNCC2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-piperazin-1-ylethanone?
The InChIKey is QCAAAEWMHWQWOU-JPYJTQIMSA-N. The full InChI is InChI=1S/C25H28Cl2F4N4O/c1-33(12-16-2-4-19(22(28)10-16)25(29,30)31)23-14-35(24(36)15-34-8-6-32-7-9-34)13-18(23)17-3-5-20(26)21(27)11-17/h2-5,10-11,18,23,32H,6-9,12-15H2,1H3/t18-,23+/m1/s1.
What are the key properties of 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-piperazin-1-ylethanone?
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-piperazin-1-ylethanone has a molecular weight of 547.42 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-piperazin-1-ylethanone is sourced from PubChem (CID 46207478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).