(2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C21H29F3N2O2 — CID 154681342

IUPAC(2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESC[C@H]1CCN(C(=O)NCC(F)(F)F)[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H29F3N2O2/c1-15-11-12-26(20(27)25-14-21(22,23)24)19(15)13-28-18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-6,15,17-19H,7-14H2,1H3,(H,25,27)/t15-,17?,18?,19-/m0/s1
InChIKeyQUBAMGVJEVIOCY-RXQRSOPUSA-N
MW398.47 g/mol
LogP4.71
Rot. Bonds5

About (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 154681342) has the molecular formula C21H29F3N2O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID154681342
Molecular FormulaC21H29F3N2O2
Molecular Weight398.47 g/mol
Exact Mass398.22
IUPAC Name(2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESC[C@H]1CCN(C(=O)NCC(F)(F)F)[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H29F3N2O2/c1-15-11-12-26(20(27)25-14-21(22,23)24)19(15)13-28-18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-6,15,17-19H,7-14H2,1H3,(H,25,27)/t15-,17?,18?,19-/m0/s1
InChIKeyQUBAMGVJEVIOCY-RXQRSOPUSA-N
XLogP4.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 154681342) is (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is C[C@H]1CCN(C(=O)NCC(F)(F)F)[C@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is QUBAMGVJEVIOCY-RXQRSOPUSA-N. The full InChI is InChI=1S/C21H29F3N2O2/c1-15-11-12-26(20(27)25-14-21(22,23)24)19(15)13-28-18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-6,15,17-19H,7-14H2,1H3,(H,25,27)/t15-,17?,18?,19-/m0/s1.
What are the key properties of (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 154681342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).