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

C25H28F4N2O3 — CID 175239421

IUPAC2-[(1S)-1-(2-fluorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
SMILESC[C@@H](c1ccccc1F)C1CC(C(N)=O)(N2CCC(Oc3cccc(C(F)(F)F)c3)C2)CCO1
InChIInChI=1S/C25H28F4N2O3/c1-16(20-7-2-3-8-21(20)26)22-14-24(23(30)32,10-12-33-22)31-11-9-19(15-31)34-18-6-4-5-17(13-18)25(27,28)29/h2-8,13,16,19,22H,9-12,14-15H2,1H3,(H2,30,32)/t16-,19?,22?,24?/m0/s1
InChIKeyYAHPXPWBWLEKOS-DIDJTLPUSA-N
MW480.50 g/mol
LogP4.50
Rot. Bonds6

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

2-[(1S)-1-(2-fluorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide (PubChem CID 175239421) has the molecular formula C25H28F4N2O3 and a molecular weight of 480.50 g/mol. Its IUPAC name is 2-[(1S)-1-(2-fluorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-(2-fluorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
PubChem CID175239421
Molecular FormulaC25H28F4N2O3
Molecular Weight480.50 g/mol
Exact Mass480.20
IUPAC Name2-[(1S)-1-(2-fluorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
SMILESC[C@@H](c1ccccc1F)C1CC(C(N)=O)(N2CCC(Oc3cccc(C(F)(F)F)c3)C2)CCO1
InChIInChI=1S/C25H28F4N2O3/c1-16(20-7-2-3-8-21(20)26)22-14-24(23(30)32,10-12-33-22)31-11-9-19(15-31)34-18-6-4-5-17(13-18)25(27,28)29/h2-8,13,16,19,22H,9-12,14-15H2,1H3,(H2,30,32)/t16-,19?,22?,24?/m0/s1
InChIKeyYAHPXPWBWLEKOS-DIDJTLPUSA-N
XLogP4.50
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride
CID 175372764
2-[(1S)-1-(4-methylphenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
CID 166047181
2-[(1S)-1-(3-chlorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
CID 175239487
2-[(1S)-1-pyridin-2-ylethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride
CID 175239395
2-[(1S)-1-(4-cyanophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
CID 175239520
N-[1-(2-chlorophenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
CID 174186354
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-[(1S)-1-pyridin-2-ylethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
CID 163364973
(2R)-2-hydroxy-1-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one
CID 70722941
2-amino-1-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 66591548
4-[(1S)-1-[[4-[(3R)-3-(3-fluorophenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163364948
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-(2-fluorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide?
The IUPAC name of 2-[(1S)-1-(2-fluorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide (CID 175239421) is 2-[(1S)-1-(2-fluorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide.
What is the SMILES notation for 2-[(1S)-1-(2-fluorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide?
The canonical SMILES for 2-[(1S)-1-(2-fluorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide is C[C@@H](c1ccccc1F)C1CC(C(N)=O)(N2CCC(Oc3cccc(C(F)(F)F)c3)C2)CCO1.
What is the InChIKey of 2-[(1S)-1-(2-fluorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide?
The InChIKey is YAHPXPWBWLEKOS-DIDJTLPUSA-N. The full InChI is InChI=1S/C25H28F4N2O3/c1-16(20-7-2-3-8-21(20)26)22-14-24(23(30)32,10-12-33-22)31-11-9-19(15-31)34-18-6-4-5-17(13-18)25(27,28)29/h2-8,13,16,19,22H,9-12,14-15H2,1H3,(H2,30,32)/t16-,19?,22?,24?/m0/s1.
What are the key properties of 2-[(1S)-1-(2-fluorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide?
2-[(1S)-1-(2-fluorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide has a molecular weight of 480.50 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(2-fluorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide is sourced from PubChem (CID 175239421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).