N-[(2S)-4-[4-(5-bromo-2-methylsulfinylphenyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-N-methylnaphthalene-1-carboxamide

C35H34BrCl2N3O2S — CID 11093758

IUPACN-[(2S)-4-[4-(5-bromo-2-methylsulfinylphenyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-N-methylnaphthalene-1-carboxamide
SMILESCN(C[C@@H](CCN1CCC(c2cc(Br)ccc2S(C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12
InChIInChI=1S/C35H34BrCl2N3O2S/c1-40(35(42)31-18-23(21-39)17-26-5-3-4-6-29(26)31)22-27(25-7-9-32(37)33(38)19-25)13-16-41-14-11-24(12-15-41)30-20-28(36)8-10-34(30)44(2)43/h3-10,17-20,24,27H,11-16,22H2,1-2H3/t27-,44?/m1/s1
InChIKeyUDPFXOSIDIHUBD-OCADTDOJSA-N
MW711.55 g/mol
LogP8.64
Rot. Bonds9

About N-[(2S)-4-[4-(5-bromo-2-methylsulfinylphenyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-N-methylnaphthalene-1-carboxamide

N-[(2S)-4-[4-(5-bromo-2-methylsulfinylphenyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-N-methylnaphthalene-1-carboxamide (PubChem CID 11093758) has the molecular formula C35H34BrCl2N3O2S and a molecular weight of 711.55 g/mol. Its IUPAC name is N-[(2S)-4-[4-(5-bromo-2-methylsulfinylphenyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-N-methylnaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-[4-(5-bromo-2-methylsulfinylphenyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-N-methylnaphthalene-1-carboxamide
PubChem CID11093758
Molecular FormulaC35H34BrCl2N3O2S
Molecular Weight711.55 g/mol
Exact Mass709.09
IUPAC NameN-[(2S)-4-[4-(5-bromo-2-methylsulfinylphenyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-N-methylnaphthalene-1-carboxamide
SMILESCN(C[C@@H](CCN1CCC(c2cc(Br)ccc2S(C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12
InChIInChI=1S/C35H34BrCl2N3O2S/c1-40(35(42)31-18-23(21-39)17-26-5-3-4-6-29(26)31)22-27(25-7-9-32(37)33(38)19-25)13-16-41-14-11-24(12-15-41)30-20-28(36)8-10-34(30)44(2)43/h3-10,17-20,24,27H,11-16,22H2,1-2H3/t27-,44?/m1/s1
InChIKeyUDPFXOSIDIHUBD-OCADTDOJSA-N
XLogP8.64
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.55
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[4-(5-bromo-2-methylsulfinylphenyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-N-methylnaphthalene-1-carboxamide?
The IUPAC name of N-[(2S)-4-[4-(5-bromo-2-methylsulfinylphenyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-N-methylnaphthalene-1-carboxamide (CID 11093758) is N-[(2S)-4-[4-(5-bromo-2-methylsulfinylphenyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-N-methylnaphthalene-1-carboxamide.
What is the SMILES notation for N-[(2S)-4-[4-(5-bromo-2-methylsulfinylphenyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-N-methylnaphthalene-1-carboxamide?
The canonical SMILES for N-[(2S)-4-[4-(5-bromo-2-methylsulfinylphenyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-N-methylnaphthalene-1-carboxamide is CN(C[C@@H](CCN1CCC(c2cc(Br)ccc2S(C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12.
What is the InChIKey of N-[(2S)-4-[4-(5-bromo-2-methylsulfinylphenyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-N-methylnaphthalene-1-carboxamide?
The InChIKey is UDPFXOSIDIHUBD-OCADTDOJSA-N. The full InChI is InChI=1S/C35H34BrCl2N3O2S/c1-40(35(42)31-18-23(21-39)17-26-5-3-4-6-29(26)31)22-27(25-7-9-32(37)33(38)19-25)13-16-41-14-11-24(12-15-41)30-20-28(36)8-10-34(30)44(2)43/h3-10,17-20,24,27H,11-16,22H2,1-2H3/t27-,44?/m1/s1.
What are the key properties of N-[(2S)-4-[4-(5-bromo-2-methylsulfinylphenyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-N-methylnaphthalene-1-carboxamide?
N-[(2S)-4-[4-(5-bromo-2-methylsulfinylphenyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-N-methylnaphthalene-1-carboxamide has a molecular weight of 711.55 g/mol, XLogP of 8.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[4-(5-bromo-2-methylsulfinylphenyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 11093758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).