1-[(3R,4S)-3-benzhydryl-4-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]propan-1-one

C29H30F3NO3 — CID 69058843

IUPAC1-[(3R,4S)-3-benzhydryl-4-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](OCc2cccc(OC(F)(F)F)c2)[C@H](C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C29H30F3NO3/c1-2-27(34)33-17-16-26(35-20-21-10-9-15-24(18-21)36-29(30,31)32)25(19-33)28(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-15,18,25-26,28H,2,16-17,19-20H2,1H3/t25-,26+/m1/s1
InChIKeyZUVMQRUCHIHSPF-FTJBHMTQSA-N
MW497.56 g/mol
LogP6.56
Rot. Bonds8

About 1-[(3R,4S)-3-benzhydryl-4-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]propan-1-one

1-[(3R,4S)-3-benzhydryl-4-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]propan-1-one (PubChem CID 69058843) has the molecular formula C29H30F3NO3 and a molecular weight of 497.56 g/mol. Its IUPAC name is 1-[(3R,4S)-3-benzhydryl-4-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-benzhydryl-4-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]propan-1-one
PubChem CID69058843
Molecular FormulaC29H30F3NO3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Name1-[(3R,4S)-3-benzhydryl-4-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](OCc2cccc(OC(F)(F)F)c2)[C@H](C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C29H30F3NO3/c1-2-27(34)33-17-16-26(35-20-21-10-9-15-24(18-21)36-29(30,31)32)25(19-33)28(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-15,18,25-26,28H,2,16-17,19-20H2,1H3/t25-,26+/m1/s1
InChIKeyZUVMQRUCHIHSPF-FTJBHMTQSA-N
XLogP6.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3R,4S)-3-benzhydryl-4-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 69061936
2-phenyl-1-[3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]ethanone
CID 42844188
[(3R,4S)-3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 86606821
(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-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]propan-1-one
CID 145486092
1-[(3S,4R)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 155854364
[3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 69065664
(3-bromophenyl)-[3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone
CID 46029037
4-[(3S,4R)-3-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]-4-oxobutanoic acid
CID 87678132
[(3S)-3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93223765
(4-chlorophenyl)-[(3S)-3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone
CID 93223787

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-benzhydryl-4-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3R,4S)-3-benzhydryl-4-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]propan-1-one (CID 69058843) is 1-[(3R,4S)-3-benzhydryl-4-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-benzhydryl-4-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-benzhydryl-4-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](OCc2cccc(OC(F)(F)F)c2)[C@H](C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 1-[(3R,4S)-3-benzhydryl-4-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]propan-1-one?
The InChIKey is ZUVMQRUCHIHSPF-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H30F3NO3/c1-2-27(34)33-17-16-26(35-20-21-10-9-15-24(18-21)36-29(30,31)32)25(19-33)28(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-15,18,25-26,28H,2,16-17,19-20H2,1H3/t25-,26+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-benzhydryl-4-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]propan-1-one?
1-[(3R,4S)-3-benzhydryl-4-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]propan-1-one has a molecular weight of 497.56 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-benzhydryl-4-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 69058843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).