2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone

C28H32ClF3N2O3 — CID 124963761

IUPAC2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESCc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CCCN(C(=O)c3ccccc3C(F)(F)F)C2)ccc1Cl
InChIInChI=1S/C28H32ClF3N2O3/c1-20-16-21(10-11-24(20)29)37-19-27(17-25(35)33-13-5-2-6-14-33)12-7-15-34(18-27)26(36)22-8-3-4-9-23(22)28(30,31)32/h3-4,8-11,16H,2,5-7,12-15,17-19H2,1H3/t27-/m1/s1
InChIKeyHSQZVMAVVYAZPP-HHHXNRCGSA-N
MW537.02 g/mol
LogP6.37
Rot. Bonds6

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

2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 124963761) has the molecular formula C28H32ClF3N2O3 and a molecular weight of 537.02 g/mol. Its IUPAC name is 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID124963761
Molecular FormulaC28H32ClF3N2O3
Molecular Weight537.02 g/mol
Exact Mass536.21
IUPAC Name2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESCc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CCCN(C(=O)c3ccccc3C(F)(F)F)C2)ccc1Cl
InChIInChI=1S/C28H32ClF3N2O3/c1-20-16-21(10-11-24(20)29)37-19-27(17-25(35)33-13-5-2-6-14-33)12-7-15-34(18-27)26(36)22-8-3-4-9-23(22)28(30,31)32/h3-4,8-11,16H,2,5-7,12-15,17-19H2,1H3/t27-/m1/s1
InChIKeyHSQZVMAVVYAZPP-HHHXNRCGSA-N
XLogP6.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.02
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(phenoxymethyl)-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081457
2-[(3S)-3-[(4-fluorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125026391
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081641
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124959001
2-[1-(2-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080234
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]acetamide
CID 125011059
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125004167
2-[(3S)-1-(2-bromobenzoyl)-3-[(4-chloro-3-methylphenoxy)methyl]piperidin-3-yl]acetamide
CID 124992539
1-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one
CID 125017401
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 124959137
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-dichlorobenzoyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080574
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]acetamide
CID 124947959

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone (CID 124963761) is 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone is Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CCCN(C(=O)c3ccccc3C(F)(F)F)C2)ccc1Cl.
What is the InChIKey of 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is HSQZVMAVVYAZPP-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H32ClF3N2O3/c1-20-16-21(10-11-24(20)29)37-19-27(17-25(35)33-13-5-2-6-14-33)12-7-15-34(18-27)26(36)22-8-3-4-9-23(22)28(30,31)32/h3-4,8-11,16H,2,5-7,12-15,17-19H2,1H3/t27-/m1/s1.
What are the key properties of 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 537.02 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 124963761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).