4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoic acid

C36H35Cl2N3O4S — CID 11735060

IUPAC4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoic acid
SMILESCN(C[C@@H](CCN1CCC(c2ccc(C(=O)O)cc2S(C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12
InChIInChI=1S/C36H35Cl2N3O4S/c1-40(35(42)31-18-23(21-39)17-26-5-3-4-6-29(26)31)22-28(25-8-10-32(37)33(38)19-25)13-16-41-14-11-24(12-15-41)30-9-7-27(36(43)44)20-34(30)46(2)45/h3-10,17-20,24,28H,11-16,22H2,1-2H3,(H,43,44)/t28-,46?/m1/s1
InChIKeyGQMYDNHVSUXMFN-WDGVMLFESA-N
MW676.67 g/mol
LogP7.58
Rot. Bonds10

About 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoic acid

4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoic acid (PubChem CID 11735060) has the molecular formula C36H35Cl2N3O4S and a molecular weight of 676.67 g/mol. Its IUPAC name is 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoic acid.

Molecular Properties

Compound Name4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoic acid
PubChem CID11735060
Molecular FormulaC36H35Cl2N3O4S
Molecular Weight676.67 g/mol
Exact Mass675.17
IUPAC Name4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoic acid
SMILESCN(C[C@@H](CCN1CCC(c2ccc(C(=O)O)cc2S(C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12
InChIInChI=1S/C36H35Cl2N3O4S/c1-40(35(42)31-18-23(21-39)17-26-5-3-4-6-29(26)31)22-28(25-8-10-32(37)33(38)19-25)13-16-41-14-11-24(12-15-41)30-9-7-27(36(43)44)20-34(30)46(2)45/h3-10,17-20,24,28H,11-16,22H2,1-2H3,(H,43,44)/t28-,46?/m1/s1
InChIKeyGQMYDNHVSUXMFN-WDGVMLFESA-N
XLogP7.58
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.67
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoic acid?
The IUPAC name of 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoic acid (CID 11735060) is 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoic acid.
What is the SMILES notation for 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoic acid?
The canonical SMILES for 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoic acid is CN(C[C@@H](CCN1CCC(c2ccc(C(=O)O)cc2S(C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12.
What is the InChIKey of 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoic acid?
The InChIKey is GQMYDNHVSUXMFN-WDGVMLFESA-N. The full InChI is InChI=1S/C36H35Cl2N3O4S/c1-40(35(42)31-18-23(21-39)17-26-5-3-4-6-29(26)31)22-28(25-8-10-32(37)33(38)19-25)13-16-41-14-11-24(12-15-41)30-9-7-27(36(43)44)20-34(30)46(2)45/h3-10,17-20,24,28H,11-16,22H2,1-2H3,(H,43,44)/t28-,46?/m1/s1.
What are the key properties of 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoic acid?
4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoic acid has a molecular weight of 676.67 g/mol, XLogP of 7.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoic acid is sourced from PubChem (CID 11735060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).