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

C28H34Cl2F4N4O2 — CID 87384804

IUPAC1-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)[C@@H]1CN(C(=O)CN2CCN(CCCO)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H34Cl2F4N4O2/c1-35(15-19-3-5-22(25(31)13-19)28(32,33)34)26-17-38(16-21(26)20-4-6-23(29)24(30)14-20)27(40)18-37-10-8-36(9-11-37)7-2-12-39/h3-6,13-14,21,26,39H,2,7-12,15-18H2,1H3/t21-,26-/m1/s1
InChIKeyIUTSKGWONOZEGF-QFQXNSOFSA-N
MW605.50 g/mol
LogP4.58
Rot. Bonds9

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

1-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone (PubChem CID 87384804) has the molecular formula C28H34Cl2F4N4O2 and a molecular weight of 605.50 g/mol. Its IUPAC name is 1-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone
PubChem CID87384804
Molecular FormulaC28H34Cl2F4N4O2
Molecular Weight605.50 g/mol
Exact Mass604.20
IUPAC Name1-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)[C@@H]1CN(C(=O)CN2CCN(CCCO)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H34Cl2F4N4O2/c1-35(15-19-3-5-22(25(31)13-19)28(32,33)34)26-17-38(16-21(26)20-4-6-23(29)24(30)14-20)27(40)18-37-10-8-36(9-11-37)7-2-12-39/h3-6,13-14,21,26,39H,2,7-12,15-18H2,1H3/t21-,26-/m1/s1
InChIKeyIUTSKGWONOZEGF-QFQXNSOFSA-N
XLogP4.58
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(dimethylamino)piperidin-1-yl]ethanone
CID 154461099
1-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 75148363
[(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
1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone
CID 154461097
(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide
CID 59312418
(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-N,N-dimethylpyrrolidine-1-carboxamide
CID 59312412
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(methylamino)pentan-1-one
CID 46209187
1-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(methylamino)pentan-1-one
CID 75148839
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 59394844
3-(dimethylamino)propyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate
CID 59312421
2H-benzotriazol-5-yl-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone
CID 59394863
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-6-(3H-pyrrol-3-yl)hexan-1-one
CID 162559641

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone (CID 87384804) is 1-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone is CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@@H]1CN(C(=O)CN2CCN(CCCO)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone?
The InChIKey is IUTSKGWONOZEGF-QFQXNSOFSA-N. The full InChI is InChI=1S/C28H34Cl2F4N4O2/c1-35(15-19-3-5-22(25(31)13-19)28(32,33)34)26-17-38(16-21(26)20-4-6-23(29)24(30)14-20)27(40)18-37-10-8-36(9-11-37)7-2-12-39/h3-6,13-14,21,26,39H,2,7-12,15-18H2,1H3/t21-,26-/m1/s1.
What are the key properties of 1-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone?
1-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone has a molecular weight of 605.50 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 87384804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).