N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide

C29H31ClF2N2O4S — CID 110080501

IUPACN-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
SMILESCc1cc(OCC2(CC(=O)N(C)Cc3ccccc3)CCN(S(=O)(=O)c3cc(F)cc(F)c3)CC2)ccc1Cl
InChIInChI=1S/C29H31ClF2N2O4S/c1-21-14-25(8-9-27(21)30)38-20-29(18-28(35)33(2)19-22-6-4-3-5-7-22)10-12-34(13-11-29)39(36,37)26-16-23(31)15-24(32)17-26/h3-9,14-17H,10-13,18-20H2,1-2H3
InChIKeyDTCYPJITCKKMCH-UHFFFAOYSA-N
MW577.09 g/mol
LogP5.83
Rot. Bonds9

About N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide

N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide (PubChem CID 110080501) has the molecular formula C29H31ClF2N2O4S and a molecular weight of 577.09 g/mol. Its IUPAC name is N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
PubChem CID110080501
Molecular FormulaC29H31ClF2N2O4S
Molecular Weight577.09 g/mol
Exact Mass576.17
IUPAC NameN-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
SMILESCc1cc(OCC2(CC(=O)N(C)Cc3ccccc3)CCN(S(=O)(=O)c3cc(F)cc(F)c3)CC2)ccc1Cl
InChIInChI=1S/C29H31ClF2N2O4S/c1-21-14-25(8-9-27(21)30)38-20-29(18-28(35)33(2)19-22-6-4-3-5-7-22)10-12-34(13-11-29)39(36,37)26-16-23(31)15-24(32)17-26/h3-9,14-17H,10-13,18-20H2,1-2H3
InChIKeyDTCYPJITCKKMCH-UHFFFAOYSA-N
XLogP5.83
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.09
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
CID 110080496
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]-N-methylacetamide
CID 110080477
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-N-methylacetamide
CID 110080483
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080592
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylacetamide
CID 110080490
N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylacetamide
CID 110082003
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-methylacetamide
CID 110080471
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124981344
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124969636
N-benzyl-2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]-N-methylacetamide
CID 124974731
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]acetamide
CID 110080806
N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propan-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-N-methylacetamide
CID 110082011

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide (CID 110080501) is N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide is Cc1cc(OCC2(CC(=O)N(C)Cc3ccccc3)CCN(S(=O)(=O)c3cc(F)cc(F)c3)CC2)ccc1Cl.
What is the InChIKey of N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide?
The InChIKey is DTCYPJITCKKMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N2O4S/c1-21-14-25(8-9-27(21)30)38-20-29(18-28(35)33(2)19-22-6-4-3-5-7-22)10-12-34(13-11-29)39(36,37)26-16-23(31)15-24(32)17-26/h3-9,14-17H,10-13,18-20H2,1-2H3.
What are the key properties of N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide?
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide has a molecular weight of 577.09 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 110080501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).