2-[(3S)-3-[(4-fluorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone

C27H30F4N2O3 — CID 125026391

IUPAC2-[(3S)-3-[(4-fluorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@@]1(COc2ccc(F)cc2)CCCN(C(=O)c2ccccc2C(F)(F)F)C1)N1CCCCC1
InChIInChI=1S/C27H30F4N2O3/c28-20-9-11-21(12-10-20)36-19-26(17-24(34)32-14-4-1-5-15-32)13-6-16-33(18-26)25(35)22-7-2-3-8-23(22)27(29,30)31/h2-3,7-12H,1,4-6,13-19H2/t26-/m0/s1
InChIKeyZTKVRWFAYOYURD-SANMLTNESA-N
MW506.54 g/mol
LogP5.55
Rot. Bonds6

About 2-[(3S)-3-[(4-fluorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone

2-[(3S)-3-[(4-fluorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 125026391) has the molecular formula C27H30F4N2O3 and a molecular weight of 506.54 g/mol. Its IUPAC name is 2-[(3S)-3-[(4-fluorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3S)-3-[(4-fluorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID125026391
Molecular FormulaC27H30F4N2O3
Molecular Weight506.54 g/mol
Exact Mass506.22
IUPAC Name2-[(3S)-3-[(4-fluorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@@]1(COc2ccc(F)cc2)CCCN(C(=O)c2ccccc2C(F)(F)F)C1)N1CCCCC1
InChIInChI=1S/C27H30F4N2O3/c28-20-9-11-21(12-10-20)36-19-26(17-24(34)32-14-4-1-5-15-32)13-6-16-33(18-26)25(35)22-7-2-3-8-23(22)27(29,30)31/h2-3,7-12H,1,4-6,13-19H2/t26-/m0/s1
InChIKeyZTKVRWFAYOYURD-SANMLTNESA-N
XLogP5.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3S)-3-[(4-fluorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

2-[3-(phenoxymethyl)-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081457
2-[(3R)-1-(2-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124992143
2-[1-(2-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080234
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124963761
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]acetamide
CID 125011059
2-[(3S)-1-(2-bromobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124983058
(2R)-1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 125015134
2-[1-(2,4-difluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080289
2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080220
2-[1-(2-fluorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081498
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125025759
2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124978735

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(4-fluorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3S)-3-[(4-fluorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone (CID 125026391) is 2-[(3S)-3-[(4-fluorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3S)-3-[(4-fluorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3S)-3-[(4-fluorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone is O=C(C[C@@]1(COc2ccc(F)cc2)CCCN(C(=O)c2ccccc2C(F)(F)F)C1)N1CCCCC1.
What is the InChIKey of 2-[(3S)-3-[(4-fluorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is ZTKVRWFAYOYURD-SANMLTNESA-N. The full InChI is InChI=1S/C27H30F4N2O3/c28-20-9-11-21(12-10-20)36-19-26(17-24(34)32-14-4-1-5-15-32)13-6-16-33(18-26)25(35)22-7-2-3-8-23(22)27(29,30)31/h2-3,7-12H,1,4-6,13-19H2/t26-/m0/s1.
What are the key properties of 2-[(3S)-3-[(4-fluorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
2-[(3S)-3-[(4-fluorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 506.54 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(4-fluorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 125026391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).