[1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone

C24H28F3NO3 — CID 134093441

IUPAC[1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCC(C)COc1ccc(CN2CCC(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C24H28F3NO3/c1-17(2)16-30-21-7-3-18(4-8-21)15-28-13-11-20(12-14-28)23(29)19-5-9-22(10-6-19)31-24(25,26)27/h3-10,17,20H,11-16H2,1-2H3
InChIKeyAGNBYEYKFHWLAZ-UHFFFAOYSA-N
MW435.49 g/mol
LogP5.71
Rot. Bonds8

About [1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone

[1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 134093441) has the molecular formula C24H28F3NO3 and a molecular weight of 435.49 g/mol. Its IUPAC name is [1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID134093441
Molecular FormulaC24H28F3NO3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name[1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCC(C)COc1ccc(CN2CCC(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C24H28F3NO3/c1-17(2)16-30-21-7-3-18(4-8-21)15-28-13-11-20(12-14-28)23(29)19-5-9-22(10-6-19)31-24(25,26)27/h3-10,17,20H,11-16H2,1-2H3
InChIKeyAGNBYEYKFHWLAZ-UHFFFAOYSA-N
XLogP5.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 134093506
(4-hydroxyphenyl)-[1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-4-yl]methanone
CID 86827290
1,3-oxazol-2-yl-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methanone
CID 23725431
1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone
CID 58073229
N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-4-(2-methylpropoxy)benzamide
CID 108737738
6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-N-methyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 66710720
2-methoxy-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid
CID 177337432
6-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxoethyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 123884987
1-[[4-(2-methylpropoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 122046690
4-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 118331263
2,2-dimethyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propanamide
CID 163352811
2-[ethyl-[1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]amino]acetic acid
CID 122043070

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 134093441) is [1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone is CC(C)COc1ccc(CN2CCC(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of [1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is AGNBYEYKFHWLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO3/c1-17(2)16-30-21-7-3-18(4-8-21)15-28-13-11-20(12-14-28)23(29)19-5-9-22(10-6-19)31-24(25,26)27/h3-10,17,20H,11-16H2,1-2H3.
What are the key properties of [1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 435.49 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 134093441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).