1-(2-methylphenyl)-2-[(3R,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one

C28H28F3NO2 — CID 70514357

IUPAC1-(2-methylphenyl)-2-[(3R,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one
SMILESCc1ccccc1C(=O)C(C)N1CC[C@H](Oc2ccc(C(F)(F)F)cc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C28H28F3NO2/c1-19-8-6-7-11-24(19)27(33)20(2)32-17-16-26(25(18-32)21-9-4-3-5-10-21)34-23-14-12-22(13-15-23)28(29,30)31/h3-15,20,25-26H,16-18H2,1-2H3/t20?,25-,26-/m0/s1
InChIKeyAENFDEYOMRDDSB-RBCOLISLSA-N
MW467.53 g/mol
LogP6.52
Rot. Bonds6

About 1-(2-methylphenyl)-2-[(3R,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one

1-(2-methylphenyl)-2-[(3R,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one (PubChem CID 70514357) has the molecular formula C28H28F3NO2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 1-(2-methylphenyl)-2-[(3R,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(2-methylphenyl)-2-[(3R,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one
PubChem CID70514357
Molecular FormulaC28H28F3NO2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC Name1-(2-methylphenyl)-2-[(3R,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one
SMILESCc1ccccc1C(=O)C(C)N1CC[C@H](Oc2ccc(C(F)(F)F)cc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C28H28F3NO2/c1-19-8-6-7-11-24(19)27(33)20(2)32-17-16-26(25(18-32)21-9-4-3-5-10-21)34-23-14-12-22(13-15-23)28(29,30)31/h3-15,20,25-26H,16-18H2,1-2H3/t20?,25-,26-/m0/s1
InChIKeyAENFDEYOMRDDSB-RBCOLISLSA-N
XLogP6.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-2-[(3R,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-(2-methylphenyl)-2-[(3R,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one (CID 70514357) is 1-(2-methylphenyl)-2-[(3R,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-(2-methylphenyl)-2-[(3R,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-(2-methylphenyl)-2-[(3R,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one is Cc1ccccc1C(=O)C(C)N1CC[C@H](Oc2ccc(C(F)(F)F)cc2)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-(2-methylphenyl)-2-[(3R,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one?
The InChIKey is AENFDEYOMRDDSB-RBCOLISLSA-N. The full InChI is InChI=1S/C28H28F3NO2/c1-19-8-6-7-11-24(19)27(33)20(2)32-17-16-26(25(18-32)21-9-4-3-5-10-21)34-23-14-12-22(13-15-23)28(29,30)31/h3-15,20,25-26H,16-18H2,1-2H3/t20?,25-,26-/m0/s1.
What are the key properties of 1-(2-methylphenyl)-2-[(3R,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one?
1-(2-methylphenyl)-2-[(3R,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one has a molecular weight of 467.53 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-2-[(3R,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70514357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).