[3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone

C34H30F3NO4 — CID 69065664

IUPAC[3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCC(OCc2ccc(C(F)(F)F)cc2)C(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C34H30F3NO4/c35-34(36,37)27-14-11-23(12-15-27)21-40-29-17-18-38(33(39)26-13-16-30-31(19-26)42-22-41-30)20-28(29)32(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-16,19,28-29,32H,17-18,20-22H2
InChIKeyJFHFMQCTNGEQCS-UHFFFAOYSA-N
MW573.61 g/mol
LogP7.31
Rot. Bonds7

About [3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone

[3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone (PubChem CID 69065664) has the molecular formula C34H30F3NO4 and a molecular weight of 573.61 g/mol. Its IUPAC name is [3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
PubChem CID69065664
Molecular FormulaC34H30F3NO4
Molecular Weight573.61 g/mol
Exact Mass573.21
IUPAC Name[3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCC(OCc2ccc(C(F)(F)F)cc2)C(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C34H30F3NO4/c35-34(36,37)27-14-11-23(12-15-27)21-40-29-17-18-38(33(39)26-13-16-30-31(19-26)42-22-41-30)20-28(29)32(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-16,19,28-29,32H,17-18,20-22H2
InChIKeyJFHFMQCTNGEQCS-UHFFFAOYSA-N
XLogP7.31
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.61
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4S)-3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 86606821
1-[(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 69061936
(3R,4S)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-methylpiperidine-1-carboxamide
CID 69057166
tert-butyl (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 69063838
1,3-benzodioxol-5-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 17483209
[(3R)-3-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 155721033
1,3-benzodioxol-5-yl-[3-[(2-fluorophenyl)methoxy]piperidin-1-yl]methanone
CID 42844104
1,3-benzodioxol-5-yl-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methanone
CID 129357465
(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-methylsulfonylpiperidine
CID 69057070
1,3-benzodioxol-5-yl-(2-benzylmorpholin-4-yl)methanone
CID 110643907
1,3-benzodioxol-5-yl-[4-[bis(phenylsulfanyl)-[4-(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyoxolan-3-yl]methanone
CID 14604446
1,3-benzodioxol-5-yl-[(3S)-3-[(3-methylphenyl)methoxy]piperidin-1-yl]methanone
CID 93223383

Frequently Asked Questions

What is the IUPAC name of [3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone (CID 69065664) is [3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone is O=C(c1ccc2c(c1)OCO2)N1CCC(OCc2ccc(C(F)(F)F)cc2)C(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of [3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The InChIKey is JFHFMQCTNGEQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3NO4/c35-34(36,37)27-14-11-23(12-15-27)21-40-29-17-18-38(33(39)26-13-16-30-31(19-26)42-22-41-30)20-28(29)32(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-16,19,28-29,32H,17-18,20-22H2.
What are the key properties of [3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
[3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone has a molecular weight of 573.61 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 69065664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).