2-[(1S)-1-(4-methylphenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide

C26H31F3N2O3 — CID 166047181

IUPAC2-[(1S)-1-(4-methylphenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
SMILESCc1ccc([C@H](C)C2CC(C(N)=O)(N3CC[C@@H](Oc4cccc(C(F)(F)F)c4)C3)CCO2)cc1
InChIInChI=1S/C26H31F3N2O3/c1-17-6-8-19(9-7-17)18(2)23-15-25(24(30)32,11-13-33-23)31-12-10-22(16-31)34-21-5-3-4-20(14-21)26(27,28)29/h3-9,14,18,22-23H,10-13,15-16H2,1-2H3,(H2,30,32)/t18-,22+,23?,25?/m0/s1
InChIKeyKSDHUVFLAGZMSS-ARVGKPLKSA-N
MW476.54 g/mol
LogP4.67
Rot. Bonds6

About 2-[(1S)-1-(4-methylphenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide

2-[(1S)-1-(4-methylphenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide (PubChem CID 166047181) has the molecular formula C26H31F3N2O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 2-[(1S)-1-(4-methylphenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-(4-methylphenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
PubChem CID166047181
Molecular FormulaC26H31F3N2O3
Molecular Weight476.54 g/mol
Exact Mass476.23
IUPAC Name2-[(1S)-1-(4-methylphenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
SMILESCc1ccc([C@H](C)C2CC(C(N)=O)(N3CC[C@@H](Oc4cccc(C(F)(F)F)c4)C3)CCO2)cc1
InChIInChI=1S/C26H31F3N2O3/c1-17-6-8-19(9-7-17)18(2)23-15-25(24(30)32,11-13-33-23)31-12-10-22(16-31)34-21-5-3-4-20(14-21)26(27,28)29/h3-9,14,18,22-23H,10-13,15-16H2,1-2H3,(H2,30,32)/t18-,22+,23?,25?/m0/s1
InChIKeyKSDHUVFLAGZMSS-ARVGKPLKSA-N
XLogP4.67
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1S)-1-(4-methylphenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[(1S)-1-(4-cyanophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
CID 175239520
2-[(1S)-1-(3-chlorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
CID 175239487
2-[(1S)-1-(2-fluorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
CID 175239421
2-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride
CID 175372764
2-[(1S)-1-pyridin-2-ylethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride
CID 175239395
4-[(1S)-1-[methyl-[2-oxo-2-[4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxan-4-yl]ethyl]amino]ethyl]benzamide
CID 163364923
N-[1-(2-chlorophenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
CID 174186354
N-[(1S)-1-pyridin-2-ylethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
CID 163364973
4-[(1S)-1-[[4-[(3R)-3-(3-methylphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163365184
(2R)-2-hydroxy-1-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one
CID 70722941
(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone
CID 131948055
4-[(1S)-1-[[4-[(3R)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163364909

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-methylphenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide?
The IUPAC name of 2-[(1S)-1-(4-methylphenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide (CID 166047181) is 2-[(1S)-1-(4-methylphenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide.
What is the SMILES notation for 2-[(1S)-1-(4-methylphenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide?
The canonical SMILES for 2-[(1S)-1-(4-methylphenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide is Cc1ccc([C@H](C)C2CC(C(N)=O)(N3CC[C@@H](Oc4cccc(C(F)(F)F)c4)C3)CCO2)cc1.
What is the InChIKey of 2-[(1S)-1-(4-methylphenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide?
The InChIKey is KSDHUVFLAGZMSS-ARVGKPLKSA-N. The full InChI is InChI=1S/C26H31F3N2O3/c1-17-6-8-19(9-7-17)18(2)23-15-25(24(30)32,11-13-33-23)31-12-10-22(16-31)34-21-5-3-4-20(14-21)26(27,28)29/h3-9,14,18,22-23H,10-13,15-16H2,1-2H3,(H2,30,32)/t18-,22+,23?,25?/m0/s1.
What are the key properties of 2-[(1S)-1-(4-methylphenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide?
2-[(1S)-1-(4-methylphenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide has a molecular weight of 476.54 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-methylphenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide is sourced from PubChem (CID 166047181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).