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

C25H28ClF3N2O3 — CID 174186354

IUPACN-[1-(2-chlorophenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
SMILESCC(NC(=O)C1(N2CC[C@@H](Oc3cccc(C(F)(F)F)c3)C2)CCOCC1)c1ccccc1Cl
InChIInChI=1S/C25H28ClF3N2O3/c1-17(21-7-2-3-8-22(21)26)30-23(32)24(10-13-33-14-11-24)31-12-9-20(16-31)34-19-6-4-5-18(15-19)25(27,28)29/h2-8,15,17,20H,9-14,16H2,1H3,(H,30,32)/t17?,20-/m1/s1
InChIKeyVPRUQLBLORUDEB-UUSAFJCLSA-N
MW496.96 g/mol
LogP5.24
Rot. Bonds6

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

N-[1-(2-chlorophenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide (PubChem CID 174186354) has the molecular formula C25H28ClF3N2O3 and a molecular weight of 496.96 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
PubChem CID174186354
Molecular FormulaC25H28ClF3N2O3
Molecular Weight496.96 g/mol
Exact Mass496.17
IUPAC NameN-[1-(2-chlorophenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
SMILESCC(NC(=O)C1(N2CC[C@@H](Oc3cccc(C(F)(F)F)c3)C2)CCOCC1)c1ccccc1Cl
InChIInChI=1S/C25H28ClF3N2O3/c1-17(21-7-2-3-8-22(21)26)30-23(32)24(10-13-33-14-11-24)31-12-9-20(16-31)34-19-6-4-5-18(15-19)25(27,28)29/h2-8,15,17,20H,9-14,16H2,1H3,(H,30,32)/t17?,20-/m1/s1
InChIKeyVPRUQLBLORUDEB-UUSAFJCLSA-N
XLogP5.24
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.96
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-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
4-[(1S)-1-[[4-[(3R)-3-phenoxypyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163365088
4-[(1S)-1-[[4-[(3R)-3-(3-methylphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163365184
methyl 4-[(1S)-1-[[4-[(3R)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoate
CID 163365079
2-[(1S)-1-(2-fluorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
CID 175239421
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
2-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride
CID 175372764
methyl 4-[(1S)-1-[[1-[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]cyclopropanecarbonyl]amino]ethyl]benzoate
CID 163365021
2-[(1S)-1-(3-chlorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
CID 175239487
2-[(1S)-1-(4-methylphenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
CID 166047181

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide?
The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide (CID 174186354) is N-[1-(2-chlorophenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide?
The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide is CC(NC(=O)C1(N2CC[C@@H](Oc3cccc(C(F)(F)F)c3)C2)CCOCC1)c1ccccc1Cl.
What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide?
The InChIKey is VPRUQLBLORUDEB-UUSAFJCLSA-N. The full InChI is InChI=1S/C25H28ClF3N2O3/c1-17(21-7-2-3-8-22(21)26)30-23(32)24(10-13-33-14-11-24)31-12-9-20(16-31)34-19-6-4-5-18(15-19)25(27,28)29/h2-8,15,17,20H,9-14,16H2,1H3,(H,30,32)/t17?,20-/m1/s1.
What are the key properties of N-[1-(2-chlorophenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide?
N-[1-(2-chlorophenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide has a molecular weight of 496.96 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide is sourced from PubChem (CID 174186354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).