3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate

C42H44Cl2N4O10S — CID 70203800

IUPAC3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
SMILESCN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)c(C#N)c2ccccc12.O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C36H34Cl2N4O2S.C6H8O7.H2O/c1-41(36(43)31-19-27(21-39)32(22-40)30-9-4-3-8-29(30)31)23-26(25-11-12-33(37)34(38)20-25)15-18-42-16-13-24(14-17-42)28-7-5-6-10-35(28)45(2)44;7-3(8)1-6(13,5(11)12)2-4(9)10;/h3-12,19-20,24,26H,13-18,23H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2/t26-,45+;;/m1../s1
InChIKeyRUUHUEKIVXHNEZ-MOLUUKOISA-N
MW867.80 g/mol
LogP5.68
Rot. Bonds14

About 3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate

3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate (PubChem CID 70203800) has the molecular formula C42H44Cl2N4O10S and a molecular weight of 867.80 g/mol. Its IUPAC name is 3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate.

Molecular Properties

Compound Name3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
PubChem CID70203800
Molecular FormulaC42H44Cl2N4O10S
Molecular Weight867.80 g/mol
Exact Mass866.22
IUPAC Name3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
SMILESCN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)c(C#N)c2ccccc12.O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C36H34Cl2N4O2S.C6H8O7.H2O/c1-41(36(43)31-19-27(21-39)32(22-40)30-9-4-3-8-29(30)31)23-26(25-11-12-33(37)34(38)20-25)15-18-42-16-13-24(14-17-42)28-7-5-6-10-35(28)45(2)44;7-3(8)1-6(13,5(11)12)2-4(9)10;/h3-12,19-20,24,26H,13-18,23H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2/t26-,45+;;/m1../s1
InChIKeyRUUHUEKIVXHNEZ-MOLUUKOISA-N
XLogP5.68
TPSA251.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.80
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate with MolForge

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Related Compounds

ZD6021
CID 9852253
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-ethyl-N-methylnaphthalene-1-carboxamide
CID 9874473
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 9895516
3,6-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 11039595
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N,2-dimethylnaphthalene-1-carboxamide
CID 11490678
3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 11828460
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N,4-dimethylnaphthalene-1-carboxamide
CID 10985122
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-(2-methylpropyl)naphthalene-1-carboxamide
CID 11193283
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-propylnaphthalene-1-carboxamide
CID 11227685
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-phenylnaphthalene-1-carboxamide
CID 11399838
4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoic acid
CID 11735060
6-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 44325920

Frequently Asked Questions

What is the IUPAC name of 3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate?
The IUPAC name of 3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate (CID 70203800) is 3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate.
What is the SMILES notation for 3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate?
The canonical SMILES for 3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate is CN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)c(C#N)c2ccccc12.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate?
The InChIKey is RUUHUEKIVXHNEZ-MOLUUKOISA-N. The full InChI is InChI=1S/C36H34Cl2N4O2S.C6H8O7.H2O/c1-41(36(43)31-19-27(21-39)32(22-40)30-9-4-3-8-29(30)31)23-26(25-11-12-33(37)34(38)20-25)15-18-42-16-13-24(14-17-42)28-7-5-6-10-35(28)45(2)44;7-3(8)1-6(13,5(11)12)2-4(9)10;/h3-12,19-20,24,26H,13-18,23H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2/t26-,45+;;/m1../s1.
What are the key properties of 3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate?
3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate has a molecular weight of 867.80 g/mol, XLogP of 5.68, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate is sourced from PubChem (CID 70203800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).