N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-3-yl]-N-methylacetamide

C30H30ClF3N2O4 — CID 110080931

IUPACN-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-3-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CC1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C30H30ClF3N2O4/c1-35(19-22-6-3-2-4-7-22)27(37)18-29(21-39-25-14-10-24(31)11-15-25)16-5-17-36(20-29)28(38)23-8-12-26(13-9-23)40-30(32,33)34/h2-4,6-15H,5,16-21H2,1H3
InChIKeyVTIZSANOJCXKPZ-UHFFFAOYSA-N
MW575.03 g/mol
LogP6.59
Rot. Bonds9

About N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-3-yl]-N-methylacetamide

N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-3-yl]-N-methylacetamide (PubChem CID 110080931) has the molecular formula C30H30ClF3N2O4 and a molecular weight of 575.03 g/mol. Its IUPAC name is N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-3-yl]-N-methylacetamide
PubChem CID110080931
Molecular FormulaC30H30ClF3N2O4
Molecular Weight575.03 g/mol
Exact Mass574.18
IUPAC NameN-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-3-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CC1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C30H30ClF3N2O4/c1-35(19-22-6-3-2-4-7-22)27(37)18-29(21-39-25-14-10-24(31)11-15-25)16-5-17-36(20-29)28(38)23-8-12-26(13-9-23)40-30(32,33)34/h2-4,6-15H,5,16-21H2,1H3
InChIKeyVTIZSANOJCXKPZ-UHFFFAOYSA-N
XLogP6.59
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.03
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide
CID 110080938
2-[1-benzoyl-3-(phenoxymethyl)piperidin-3-yl]-N-benzyl-N-methylacetamide
CID 110081175
N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide
CID 110080935
N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(3-fluoro-4-methylbenzoyl)piperidin-3-yl]-N-methylacetamide
CID 125010566
N-benzyl-2-[(3R)-1-(2,6-dichlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124973613
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-N-methylacetamide
CID 124971784
N-benzyl-2-[1-(3-methoxybenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 110081174
N-benzyl-2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-N-methylacetamide
CID 124999550
1-morpholin-4-yl-2-[3-(phenoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]piperidin-3-yl]ethanone
CID 110081692
N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-N-methylacetamide
CID 110079068
2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125013729
N-benzyl-2-[1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 110081194

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-3-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-3-yl]-N-methylacetamide (CID 110080931) is N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-3-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)CC1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-3-yl]-N-methylacetamide?
The InChIKey is VTIZSANOJCXKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N2O4/c1-35(19-22-6-3-2-4-7-22)27(37)18-29(21-39-25-14-10-24(31)11-15-25)16-5-17-36(20-29)28(38)23-8-12-26(13-9-23)40-30(32,33)34/h2-4,6-15H,5,16-21H2,1H3.
What are the key properties of N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-3-yl]-N-methylacetamide?
N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-3-yl]-N-methylacetamide has a molecular weight of 575.03 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 110080931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).