[4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-3-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate

C26H29Cl2F3N2O2 — CID 67325840

IUPAC[4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-3-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC1CCC(C(F)(F)F)CC1)[C@]1(Cc2ccccc2)CNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H29Cl2F3N2O2/c1-33(24(34)35-20-10-8-19(9-11-20)26(29,30)31)25(14-17-5-3-2-4-6-17)16-32-15-21(25)18-7-12-22(27)23(28)13-18/h2-7,12-13,19-21,32H,8-11,14-16H2,1H3/t19?,20?,21-,25+/m0/s1
InChIKeyFHLSHDLIOWCWMY-DOTFVUQSSA-N
MW529.43 g/mol
LogP6.85
Rot. Bonds5

About [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-3-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate

[4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-3-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67325840) has the molecular formula C26H29Cl2F3N2O2 and a molecular weight of 529.43 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-3-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name[4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-3-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID67325840
Molecular FormulaC26H29Cl2F3N2O2
Molecular Weight529.43 g/mol
Exact Mass528.16
IUPAC Name[4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-3-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC1CCC(C(F)(F)F)CC1)[C@]1(Cc2ccccc2)CNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H29Cl2F3N2O2/c1-33(24(34)35-20-10-8-19(9-11-20)26(29,30)31)25(14-17-5-3-2-4-6-17)16-32-15-21(25)18-7-12-22(27)23(28)13-18/h2-7,12-13,19-21,32H,8-11,14-16H2,1H3/t19?,20?,21-,25+/m0/s1
InChIKeyFHLSHDLIOWCWMY-DOTFVUQSSA-N
XLogP6.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.43
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-3-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-3-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate (CID 67325840) is [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-3-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-3-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-3-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC1CCC(C(F)(F)F)CC1)[C@]1(Cc2ccccc2)CNC[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-3-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is FHLSHDLIOWCWMY-DOTFVUQSSA-N. The full InChI is InChI=1S/C26H29Cl2F3N2O2/c1-33(24(34)35-20-10-8-19(9-11-20)26(29,30)31)25(14-17-5-3-2-4-6-17)16-32-15-21(25)18-7-12-22(27)23(28)13-18/h2-7,12-13,19-21,32H,8-11,14-16H2,1H3/t19?,20?,21-,25+/m0/s1.
What are the key properties of [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-3-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
[4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-3-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 529.43 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-3-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67325840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).