1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-4-(5-methoxy-1-methyl-3-phenylpiperidin-3-yl)butan-1-one

C27H32F3NO2 — CID 91575017

IUPAC1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-4-(5-methoxy-1-methyl-3-phenylpiperidin-3-yl)butan-1-one
SMILESCOC1CN(C)CC(CCCC(=O)c2ccc(C(F)(F)F)cc2C2CC2)(c2ccccc2)C1
InChIInChI=1S/C27H32F3NO2/c1-31-17-22(33-2)16-26(18-31,20-7-4-3-5-8-20)14-6-9-25(32)23-13-12-21(27(28,29)30)15-24(23)19-10-11-19/h3-5,7-8,12-13,15,19,22H,6,9-11,14,16-18H2,1-2H3
InChIKeyGXHGWSYLNKURRU-UHFFFAOYSA-N
MW459.55 g/mol
LogP6.22
Rot. Bonds8

About 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-4-(5-methoxy-1-methyl-3-phenylpiperidin-3-yl)butan-1-one

1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-4-(5-methoxy-1-methyl-3-phenylpiperidin-3-yl)butan-1-one (PubChem CID 91575017) has the molecular formula C27H32F3NO2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-4-(5-methoxy-1-methyl-3-phenylpiperidin-3-yl)butan-1-one.

Molecular Properties

Compound Name1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-4-(5-methoxy-1-methyl-3-phenylpiperidin-3-yl)butan-1-one
PubChem CID91575017
Molecular FormulaC27H32F3NO2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-4-(5-methoxy-1-methyl-3-phenylpiperidin-3-yl)butan-1-one
SMILESCOC1CN(C)CC(CCCC(=O)c2ccc(C(F)(F)F)cc2C2CC2)(c2ccccc2)C1
InChIInChI=1S/C27H32F3NO2/c1-31-17-22(33-2)16-26(18-31,20-7-4-3-5-8-20)14-6-9-25(32)23-13-12-21(27(28,29)30)15-24(23)19-10-11-19/h3-5,7-8,12-13,15,19,22H,6,9-11,14,16-18H2,1-2H3
InChIKeyGXHGWSYLNKURRU-UHFFFAOYSA-N
XLogP6.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-4-(5-methoxy-1-methyl-3-phenylpiperidin-3-yl)butan-1-one?
The IUPAC name of 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-4-(5-methoxy-1-methyl-3-phenylpiperidin-3-yl)butan-1-one (CID 91575017) is 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-4-(5-methoxy-1-methyl-3-phenylpiperidin-3-yl)butan-1-one.
What is the SMILES notation for 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-4-(5-methoxy-1-methyl-3-phenylpiperidin-3-yl)butan-1-one?
The canonical SMILES for 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-4-(5-methoxy-1-methyl-3-phenylpiperidin-3-yl)butan-1-one is COC1CN(C)CC(CCCC(=O)c2ccc(C(F)(F)F)cc2C2CC2)(c2ccccc2)C1.
What is the InChIKey of 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-4-(5-methoxy-1-methyl-3-phenylpiperidin-3-yl)butan-1-one?
The InChIKey is GXHGWSYLNKURRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3NO2/c1-31-17-22(33-2)16-26(18-31,20-7-4-3-5-8-20)14-6-9-25(32)23-13-12-21(27(28,29)30)15-24(23)19-10-11-19/h3-5,7-8,12-13,15,19,22H,6,9-11,14,16-18H2,1-2H3.
What are the key properties of 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-4-(5-methoxy-1-methyl-3-phenylpiperidin-3-yl)butan-1-one?
1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-4-(5-methoxy-1-methyl-3-phenylpiperidin-3-yl)butan-1-one has a molecular weight of 459.55 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-4-(5-methoxy-1-methyl-3-phenylpiperidin-3-yl)butan-1-one is sourced from PubChem (CID 91575017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).