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

C37H38Cl2N4O4S — CID 11104483

IUPACN-[(2S)-4-[4-(4-carbamoyl-2-methylsulfinylphenyl)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(C(N)=O)cc2S(C)=O)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C37H38Cl2N4O4S/c1-42(37(45)34-30-7-5-4-6-25(30)18-28(21-40)35(34)47-2)22-27(24-9-11-31(38)32(39)19-24)14-17-43-15-12-23(13-16-43)29-10-8-26(36(41)44)20-33(29)48(3)46/h4-11,18-20,23,27H,12-17,22H2,1-3H3,(H2,41,44)/t27-,48?/m1/s1
InChIKeyLVIBJQNHJXJMOW-FYZQMKPPSA-N
MW705.71 g/mol
LogP6.99
Rot. Bonds11

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

N-[(2S)-4-[4-(4-carbamoyl-2-methylsulfinylphenyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide (PubChem CID 11104483) has the molecular formula C37H38Cl2N4O4S and a molecular weight of 705.71 g/mol. Its IUPAC name is N-[(2S)-4-[4-(4-carbamoyl-2-methylsulfinylphenyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-[4-(4-carbamoyl-2-methylsulfinylphenyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide
PubChem CID11104483
Molecular FormulaC37H38Cl2N4O4S
Molecular Weight705.71 g/mol
Exact Mass704.20
IUPAC NameN-[(2S)-4-[4-(4-carbamoyl-2-methylsulfinylphenyl)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(C(N)=O)cc2S(C)=O)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C37H38Cl2N4O4S/c1-42(37(45)34-30-7-5-4-6-25(30)18-28(21-40)35(34)47-2)22-27(24-9-11-31(38)32(39)19-24)14-17-43-15-12-23(13-16-43)29-10-8-26(36(41)44)20-33(29)48(3)46/h4-11,18-20,23,27H,12-17,22H2,1-3H3,(H2,41,44)/t27-,48?/m1/s1
InChIKeyLVIBJQNHJXJMOW-FYZQMKPPSA-N
XLogP6.99
TPSA116.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.71
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[4-(4-carbamoyl-2-methylsulfinylphenyl)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-carbamoyl-2-methylsulfinylphenyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide (CID 11104483) is N-[(2S)-4-[4-(4-carbamoyl-2-methylsulfinylphenyl)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-carbamoyl-2-methylsulfinylphenyl)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-carbamoyl-2-methylsulfinylphenyl)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(C(N)=O)cc2S(C)=O)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(2S)-4-[4-(4-carbamoyl-2-methylsulfinylphenyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide?
The InChIKey is LVIBJQNHJXJMOW-FYZQMKPPSA-N. The full InChI is InChI=1S/C37H38Cl2N4O4S/c1-42(37(45)34-30-7-5-4-6-25(30)18-28(21-40)35(34)47-2)22-27(24-9-11-31(38)32(39)19-24)14-17-43-15-12-23(13-16-43)29-10-8-26(36(41)44)20-33(29)48(3)46/h4-11,18-20,23,27H,12-17,22H2,1-3H3,(H2,41,44)/t27-,48?/m1/s1.
What are the key properties of N-[(2S)-4-[4-(4-carbamoyl-2-methylsulfinylphenyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide?
N-[(2S)-4-[4-(4-carbamoyl-2-methylsulfinylphenyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide has a molecular weight of 705.71 g/mol, XLogP of 6.99, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[4-(4-carbamoyl-2-methylsulfinylphenyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 11104483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).