[(E)-1-oxo-1-[2-(2-phenylethylcarbamoyl)-2-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-(trifluoromethyl)pent-3-en-2-ylidene]azanide

C26H24F6N3O3- — CID 163901250

IUPAC[(E)-1-oxo-1-[2-(2-phenylethylcarbamoyl)-2-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-(trifluoromethyl)pent-3-en-2-ylidene]azanide
SMILESC/C=C(\C(=[N-])C(=O)N1CCCC1(Oc1ccc(C(F)(F)F)cc1)C(=O)NCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C26H24F6N3O3/c1-2-20(26(30,31)32)21(33)22(36)35-16-6-14-24(35,23(37)34-15-13-17-7-4-3-5-8-17)38-19-11-9-18(10-12-19)25(27,28)29/h2-5,7-12H,6,13-16H2,1H3,(H,34,37)/q-1/b20-2+
InChIKeyQKBMMBNLXCRNAN-QFOIDUMCSA-N
MW540.48 g/mol
LogP5.28
Rot. Bonds8

About [(E)-1-oxo-1-[2-(2-phenylethylcarbamoyl)-2-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-(trifluoromethyl)pent-3-en-2-ylidene]azanide

[(E)-1-oxo-1-[2-(2-phenylethylcarbamoyl)-2-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-(trifluoromethyl)pent-3-en-2-ylidene]azanide (PubChem CID 163901250) has the molecular formula C26H24F6N3O3- and a molecular weight of 540.48 g/mol. Its IUPAC name is [(E)-1-oxo-1-[2-(2-phenylethylcarbamoyl)-2-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-(trifluoromethyl)pent-3-en-2-ylidene]azanide.

Molecular Properties

Compound Name[(E)-1-oxo-1-[2-(2-phenylethylcarbamoyl)-2-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-(trifluoromethyl)pent-3-en-2-ylidene]azanide
PubChem CID163901250
Molecular FormulaC26H24F6N3O3-
Molecular Weight540.48 g/mol
Exact Mass540.17
IUPAC Name[(E)-1-oxo-1-[2-(2-phenylethylcarbamoyl)-2-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-(trifluoromethyl)pent-3-en-2-ylidene]azanide
SMILESC/C=C(\C(=[N-])C(=O)N1CCCC1(Oc1ccc(C(F)(F)F)cc1)C(=O)NCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C26H24F6N3O3/c1-2-20(26(30,31)32)21(33)22(36)35-16-6-14-24(35,23(37)34-15-13-17-7-4-3-5-8-17)38-19-11-9-18(10-12-19)25(27,28)29/h2-5,7-12H,6,13-16H2,1H3,(H,34,37)/q-1/b20-2+
InChIKeyQKBMMBNLXCRNAN-QFOIDUMCSA-N
XLogP5.28
TPSA80.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.48
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 24824108
N-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 58853713
4-[2-[(1-phenoxycyclopropanecarbonyl)amino]ethyl]benzoic acid
CID 122107026
N-(3-phenylpropyl)-1-[4-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 67991885
2,2,2-tris(4-methoxyphenyl)-N-(2-phenylethyl)acetamide
CID 44563474
1-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 38212879
4-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide
CID 27537143
N-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzamide
CID 2162417
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896191
1-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 55684161
2-oxo-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 154260012
(2R)-N-(2-phenylethyl)-2-(trifluoromethyl)oxirane-2-carboxamide
CID 87994632

Frequently Asked Questions

What is the IUPAC name of [(E)-1-oxo-1-[2-(2-phenylethylcarbamoyl)-2-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-(trifluoromethyl)pent-3-en-2-ylidene]azanide?
The IUPAC name of [(E)-1-oxo-1-[2-(2-phenylethylcarbamoyl)-2-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-(trifluoromethyl)pent-3-en-2-ylidene]azanide (CID 163901250) is [(E)-1-oxo-1-[2-(2-phenylethylcarbamoyl)-2-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-(trifluoromethyl)pent-3-en-2-ylidene]azanide.
What is the SMILES notation for [(E)-1-oxo-1-[2-(2-phenylethylcarbamoyl)-2-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-(trifluoromethyl)pent-3-en-2-ylidene]azanide?
The canonical SMILES for [(E)-1-oxo-1-[2-(2-phenylethylcarbamoyl)-2-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-(trifluoromethyl)pent-3-en-2-ylidene]azanide is C/C=C(\C(=[N-])C(=O)N1CCCC1(Oc1ccc(C(F)(F)F)cc1)C(=O)NCCc1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-1-oxo-1-[2-(2-phenylethylcarbamoyl)-2-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-(trifluoromethyl)pent-3-en-2-ylidene]azanide?
The InChIKey is QKBMMBNLXCRNAN-QFOIDUMCSA-N. The full InChI is InChI=1S/C26H24F6N3O3/c1-2-20(26(30,31)32)21(33)22(36)35-16-6-14-24(35,23(37)34-15-13-17-7-4-3-5-8-17)38-19-11-9-18(10-12-19)25(27,28)29/h2-5,7-12H,6,13-16H2,1H3,(H,34,37)/q-1/b20-2+.
What are the key properties of [(E)-1-oxo-1-[2-(2-phenylethylcarbamoyl)-2-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-(trifluoromethyl)pent-3-en-2-ylidene]azanide?
[(E)-1-oxo-1-[2-(2-phenylethylcarbamoyl)-2-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-(trifluoromethyl)pent-3-en-2-ylidene]azanide has a molecular weight of 540.48 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-oxo-1-[2-(2-phenylethylcarbamoyl)-2-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-(trifluoromethyl)pent-3-en-2-ylidene]azanide is sourced from PubChem (CID 163901250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).