2,2,2-trifluoroethyl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

C25H31ClF3N3O4 — CID 67324758

IUPAC2,2,2-trifluoroethyl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OCC(F)(F)F)[C@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H31ClF3N3O4/c1-23(9-10-23)21(34)32-11-7-17(8-12-32)20(33)24(31(2)22(35)36-15-25(27,28)29)14-30-13-19(24)16-3-5-18(26)6-4-16/h3-6,17,19,30H,7-15H2,1-2H3/t19-,24+/m0/s1
InChIKeyKWHIUWUGXAKAKY-YADARESESA-N
MW529.99 g/mol
LogP4.00
Rot. Bonds6

About 2,2,2-trifluoroethyl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

2,2,2-trifluoroethyl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67324758) has the molecular formula C25H31ClF3N3O4 and a molecular weight of 529.99 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID67324758
Molecular FormulaC25H31ClF3N3O4
Molecular Weight529.99 g/mol
Exact Mass529.20
IUPAC Name2,2,2-trifluoroethyl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OCC(F)(F)F)[C@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H31ClF3N3O4/c1-23(9-10-23)21(34)32-11-7-17(8-12-32)20(33)24(31(2)22(35)36-15-25(27,28)29)14-30-13-19(24)16-3-5-18(26)6-4-16/h3-6,17,19,30H,7-15H2,1-2H3/t19-,24+/m0/s1
InChIKeyKWHIUWUGXAKAKY-YADARESESA-N
XLogP4.00
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.99
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoroethyl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 67324758) is 2,2,2-trifluoroethyl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OCC(F)(F)F)[C@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is KWHIUWUGXAKAKY-YADARESESA-N. The full InChI is InChI=1S/C25H31ClF3N3O4/c1-23(9-10-23)21(34)32-11-7-17(8-12-32)20(33)24(31(2)22(35)36-15-25(27,28)29)14-30-13-19(24)16-3-5-18(26)6-4-16/h3-6,17,19,30H,7-15H2,1-2H3/t19-,24+/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
2,2,2-trifluoroethyl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 529.99 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67324758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).