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

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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).