1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-6-pyridin-2-ylhexane-1,6-dione

C30H29Cl2F4N3O2 — CID 46209296

IUPAC1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-6-pyridin-2-ylhexane-1,6-dione
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CCCCC(=O)c2ccccn2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H29Cl2F4N3O2/c1-38(16-19-9-11-22(25(33)14-19)30(34,35)36)27-18-39(17-21(27)20-10-12-23(31)24(32)15-20)29(41)8-3-2-7-28(40)26-6-4-5-13-37-26/h4-6,9-15,21,27H,2-3,7-8,16-18H2,1H3/t21-,27+/m1/s1
InChIKeyLIQIOQLLTRCVIE-ZBLYBZFDSA-N
MW610.48 g/mol
LogP7.42
Rot. Bonds10

About 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-6-pyridin-2-ylhexane-1,6-dione

1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-6-pyridin-2-ylhexane-1,6-dione (PubChem CID 46209296) has the molecular formula C30H29Cl2F4N3O2 and a molecular weight of 610.48 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-6-pyridin-2-ylhexane-1,6-dione.

Molecular Properties

Compound Name1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-6-pyridin-2-ylhexane-1,6-dione
PubChem CID46209296
Molecular FormulaC30H29Cl2F4N3O2
Molecular Weight610.48 g/mol
Exact Mass609.16
IUPAC Name1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-6-pyridin-2-ylhexane-1,6-dione
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CCCCC(=O)c2ccccn2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H29Cl2F4N3O2/c1-38(16-19-9-11-22(25(33)14-19)30(34,35)36)27-18-39(17-21(27)20-10-12-23(31)24(32)15-20)29(41)8-3-2-7-28(40)26-6-4-5-13-37-26/h4-6,9-15,21,27H,2-3,7-8,16-18H2,1H3/t21-,27+/m1/s1
InChIKeyLIQIOQLLTRCVIE-ZBLYBZFDSA-N
XLogP7.42
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.48
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]-6-pyridin-2-ylhexane-1,6-dione?
The IUPAC name of 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-6-pyridin-2-ylhexane-1,6-dione (CID 46209296) is 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-6-pyridin-2-ylhexane-1,6-dione.
What is the SMILES notation for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-6-pyridin-2-ylhexane-1,6-dione?
The canonical SMILES for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-6-pyridin-2-ylhexane-1,6-dione is CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CCCCC(=O)c2ccccn2)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]-6-pyridin-2-ylhexane-1,6-dione?
The InChIKey is LIQIOQLLTRCVIE-ZBLYBZFDSA-N. The full InChI is InChI=1S/C30H29Cl2F4N3O2/c1-38(16-19-9-11-22(25(33)14-19)30(34,35)36)27-18-39(17-21(27)20-10-12-23(31)24(32)15-20)29(41)8-3-2-7-28(40)26-6-4-5-13-37-26/h4-6,9-15,21,27H,2-3,7-8,16-18H2,1H3/t21-,27+/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]-6-pyridin-2-ylhexane-1,6-dione?
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-6-pyridin-2-ylhexane-1,6-dione has a molecular weight of 610.48 g/mol, XLogP of 7.42, 10 rotatable bonds, 0 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]-6-pyridin-2-ylhexane-1,6-dione is sourced from PubChem (CID 46209296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).