1-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide

C30H30Cl2FN3O4S — CID 166345544

IUPAC1-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(C(=O)C3Cc4ccccc4CN3S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1F
InChIInChI=1S/C30H30Cl2FN3O4S/c1-19-9-10-20(15-26(19)33)17-34-29(37)21-11-13-35(14-12-21)30(38)27-16-22-5-2-3-6-23(22)18-36(27)41(39,40)28-24(31)7-4-8-25(28)32/h2-10,15,21,27H,11-14,16-18H2,1H3,(H,34,37)
InChIKeyXRXPQZBDYCMOTC-UHFFFAOYSA-N
MW618.56 g/mol
LogP5.11
Rot. Bonds6

About 1-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide

1-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 166345544) has the molecular formula C30H30Cl2FN3O4S and a molecular weight of 618.56 g/mol. Its IUPAC name is 1-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
PubChem CID166345544
Molecular FormulaC30H30Cl2FN3O4S
Molecular Weight618.56 g/mol
Exact Mass617.13
IUPAC Name1-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(C(=O)C3Cc4ccccc4CN3S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1F
InChIInChI=1S/C30H30Cl2FN3O4S/c1-19-9-10-20(15-26(19)33)17-34-29(37)21-11-13-35(14-12-21)30(38)27-16-22-5-2-3-6-23(22)18-36(27)41(39,40)28-24(31)7-4-8-25(28)32/h2-10,15,21,27H,11-14,16-18H2,1H3,(H,34,37)
InChIKeyXRXPQZBDYCMOTC-UHFFFAOYSA-N
XLogP5.11
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 51950421
N-[(3-fluoro-4-methylphenyl)methyl]-1-(piperidine-2-carbonyl)piperidine-4-carboxamide
CID 119287959
N-[(3-fluoro-4-methylphenyl)methyl]-1-(2-methylsulfonylbenzoyl)piperidine-4-carboxamide
CID 55964211
N-[(3-fluoro-4-methylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 17469505
1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 55963687
N-[(3-fluoro-4-methylphenyl)methyl]-1-[2-(4-sulfamoylphenyl)acetyl]piperidine-4-carboxamide
CID 56553008
cis-(1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065329
(3R)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2082512
(3S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075507
N-[(3-fluoro-4-methylphenyl)methyl]-1-[2-(methylamino)acetyl]piperidine-4-carboxamide
CID 119720842
(3R)-2-(4-chlorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075326
1-(3-amino-3-phenylpropanoyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 119949794

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide (CID 166345544) is 1-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide is Cc1ccc(CNC(=O)C2CCN(C(=O)C3Cc4ccccc4CN3S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1F.
What is the InChIKey of 1-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is XRXPQZBDYCMOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2FN3O4S/c1-19-9-10-20(15-26(19)33)17-34-29(37)21-11-13-35(14-12-21)30(38)27-16-22-5-2-3-6-23(22)18-36(27)41(39,40)28-24(31)7-4-8-25(28)32/h2-10,15,21,27H,11-14,16-18H2,1H3,(H,34,37).
What are the key properties of 1-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
1-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 618.56 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 166345544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).