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

C36H36BrCl2N3O3S — CID 10887143

IUPACN-[(2S)-4-[4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide
SMILESCOc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccc(Br)cc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C36H36BrCl2N3O3S/c1-41(36(43)34-30-7-5-4-6-25(30)18-27(21-40)35(34)45-2)22-26(24-8-11-31(38)32(39)19-24)14-17-42-15-12-23(13-16-42)29-10-9-28(37)20-33(29)46(3)44/h4-11,18-20,23,26H,12-17,22H2,1-3H3/t26-,46+/m1/s1
InChIKeyIIUPQDHXGGOICJ-DZDMYEBHSA-N
MW741.58 g/mol
LogP8.65
Rot. Bonds10

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

N-[(2S)-4-[4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide (PubChem CID 10887143) has the molecular formula C36H36BrCl2N3O3S and a molecular weight of 741.58 g/mol. Its IUPAC name is N-[(2S)-4-[4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-[4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide
PubChem CID10887143
Molecular FormulaC36H36BrCl2N3O3S
Molecular Weight741.58 g/mol
Exact Mass739.10
IUPAC NameN-[(2S)-4-[4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide
SMILESCOc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccc(Br)cc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C36H36BrCl2N3O3S/c1-41(36(43)34-30-7-5-4-6-25(30)18-27(21-40)35(34)45-2)22-26(24-8-11-31(38)32(39)19-24)14-17-42-15-12-23(13-16-42)29-10-9-28(37)20-33(29)46(3)44/h4-11,18-20,23,26H,12-17,22H2,1-3H3/t26-,46+/m1/s1
InChIKeyIIUPQDHXGGOICJ-DZDMYEBHSA-N
XLogP8.65
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.58
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide?
The IUPAC name of N-[(2S)-4-[4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide (CID 10887143) is N-[(2S)-4-[4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide.
What is the SMILES notation for N-[(2S)-4-[4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide?
The canonical SMILES for N-[(2S)-4-[4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide is COc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccc(Br)cc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(2S)-4-[4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide?
The InChIKey is IIUPQDHXGGOICJ-DZDMYEBHSA-N. The full InChI is InChI=1S/C36H36BrCl2N3O3S/c1-41(36(43)34-30-7-5-4-6-25(30)18-27(21-40)35(34)45-2)22-26(24-8-11-31(38)32(39)19-24)14-17-42-15-12-23(13-16-42)29-10-9-28(37)20-33(29)46(3)44/h4-11,18-20,23,26H,12-17,22H2,1-3H3/t26-,46+/m1/s1.
What are the key properties of N-[(2S)-4-[4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide?
N-[(2S)-4-[4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide has a molecular weight of 741.58 g/mol, XLogP of 8.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 10887143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).