1-[4-acetyl-6-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile

C32H26F3N3O3 — CID 155355377

IUPAC1-[4-acetyl-6-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile
SMILESCC(=O)c1cc(C(=O)N2CCC(C#N)(c3ccccc3)CC2)nc2ccc(OCc3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C32H26F3N3O3/c1-21(39)26-18-29(30(40)38-15-13-31(20-36,14-16-38)23-5-3-2-4-6-23)37-28-12-11-25(17-27(26)28)41-19-22-7-9-24(10-8-22)32(33,34)35/h2-12,17-18H,13-16,19H2,1H3
InChIKeyUWOPVSRHXXUMHX-UHFFFAOYSA-N
MW557.57 g/mol
LogP6.73
Rot. Bonds6

About 1-[4-acetyl-6-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile

1-[4-acetyl-6-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 155355377) has the molecular formula C32H26F3N3O3 and a molecular weight of 557.57 g/mol. Its IUPAC name is 1-[4-acetyl-6-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[4-acetyl-6-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID155355377
Molecular FormulaC32H26F3N3O3
Molecular Weight557.57 g/mol
Exact Mass557.19
IUPAC Name1-[4-acetyl-6-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile
SMILESCC(=O)c1cc(C(=O)N2CCC(C#N)(c3ccccc3)CC2)nc2ccc(OCc3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C32H26F3N3O3/c1-21(39)26-18-29(30(40)38-15-13-31(20-36,14-16-38)23-5-3-2-4-6-23)37-28-12-11-25(17-27(26)28)41-19-22-7-9-24(10-8-22)32(33,34)35/h2-12,17-18H,13-16,19H2,1H3
InChIKeyUWOPVSRHXXUMHX-UHFFFAOYSA-N
XLogP6.73
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.57
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 122600574
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CID 5280289
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CID 11617313
CID 11617313
CID 11618099
CID 11618099
CID 11646905
CID 11646905
CID 11654491
CID 11654491
CID 122549604
CID 122549604
CID 122600799
CID 122600799
CID 122600842
CID 122600842
CID 1292979
CID 1292979
CID 4179776
CID 4179776
CID 168268956
CID 168268956

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-6-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[4-acetyl-6-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile (CID 155355377) is 1-[4-acetyl-6-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[4-acetyl-6-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[4-acetyl-6-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile is CC(=O)c1cc(C(=O)N2CCC(C#N)(c3ccccc3)CC2)nc2ccc(OCc3ccc(C(F)(F)F)cc3)cc12.
What is the InChIKey of 1-[4-acetyl-6-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is UWOPVSRHXXUMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N3O3/c1-21(39)26-18-29(30(40)38-15-13-31(20-36,14-16-38)23-5-3-2-4-6-23)37-28-12-11-25(17-27(26)28)41-19-22-7-9-24(10-8-22)32(33,34)35/h2-12,17-18H,13-16,19H2,1H3.
What are the key properties of 1-[4-acetyl-6-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile?
1-[4-acetyl-6-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 557.57 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-6-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 155355377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).