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

C27H30ClF3N2O3 — CID 110080892

IUPAC2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(CC1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccc(C(F)(F)F)cc2)C1)N1CCCCC1
InChIInChI=1S/C27H30ClF3N2O3/c28-22-9-11-23(12-10-22)36-19-26(17-24(34)32-14-2-1-3-15-32)13-4-16-33(18-26)25(35)20-5-7-21(8-6-20)27(29,30)31/h5-12H,1-4,13-19H2
InChIKeyHQOFJHNAZAWQKL-UHFFFAOYSA-N
MW523.00 g/mol
LogP6.06
Rot. Bonds6

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

2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 110080892) has the molecular formula C27H30ClF3N2O3 and a molecular weight of 523.00 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID110080892
Molecular FormulaC27H30ClF3N2O3
Molecular Weight523.00 g/mol
Exact Mass522.19
IUPAC Name2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(CC1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccc(C(F)(F)F)cc2)C1)N1CCCCC1
InChIInChI=1S/C27H30ClF3N2O3/c28-22-9-11-23(12-10-22)36-19-26(17-24(34)32-14-2-1-3-15-32)13-4-16-33(18-26)25(35)20-5-7-21(8-6-20)27(29,30)31/h5-12H,1-4,13-19H2
InChIKeyHQOFJHNAZAWQKL-UHFFFAOYSA-N
XLogP6.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.00
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125013729
2-[1-(4-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080728
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124963156
2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125010185
2-[1-(4-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]acetamide
CID 110080510
2-[(3R)-1-benzoyl-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124946304
2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080220
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]acetamide
CID 124947959
2-[1-(2-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080234
2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124978735
1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 124949193
1-morpholin-4-yl-2-[3-(phenoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]piperidin-3-yl]ethanone
CID 110081692

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone (CID 110080892) is 2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone is O=C(CC1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccc(C(F)(F)F)cc2)C1)N1CCCCC1.
What is the InChIKey of 2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is HQOFJHNAZAWQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N2O3/c28-22-9-11-23(12-10-22)36-19-26(17-24(34)32-14-2-1-3-15-32)13-4-16-33(18-26)25(35)20-5-7-21(8-6-20)27(29,30)31/h5-12H,1-4,13-19H2.
What are the key properties of 2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 523.00 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 110080892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).