N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide

C38H36ClF3N2O4S — CID 58917370

IUPACN-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide
SMILESO=C(N[C@@H](C=C1CCC(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C38H36ClF3N2O4S/c39-28-14-10-25(11-15-28)20-29(43-37(47)35-22-33(45)32-21-30(49-38(40,41)42)16-17-34(32)48-35)19-24-8-12-26(13-9-24)31-6-2-1-5-27(31)23-44-18-4-3-7-36(44)46/h1-2,5-6,10-11,14-17,19,21-22,26,29H,3-4,7-9,12-13,18,20,23H2,(H,43,47)/b24-19-/t26?,29-/m0/s1
InChIKeyQYNHQAIKHPWCTP-CARFHIKTSA-N
MW709.23 g/mol
LogP9.20
Rot. Bonds9

About N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide

N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide (PubChem CID 58917370) has the molecular formula C38H36ClF3N2O4S and a molecular weight of 709.23 g/mol. Its IUPAC name is N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide
PubChem CID58917370
Molecular FormulaC38H36ClF3N2O4S
Molecular Weight709.23 g/mol
Exact Mass708.20
IUPAC NameN-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide
SMILESO=C(N[C@@H](C=C1CCC(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C38H36ClF3N2O4S/c39-28-14-10-25(11-15-28)20-29(43-37(47)35-22-33(45)32-21-30(49-38(40,41)42)16-17-34(32)48-35)19-24-8-12-26(13-9-24)31-6-2-1-5-27(31)23-44-18-4-3-7-36(44)46/h1-2,5-6,10-11,14-17,19,21-22,26,29H,3-4,7-9,12-13,18,20,23H2,(H,43,47)/b24-19-/t26?,29-/m0/s1
InChIKeyQYNHQAIKHPWCTP-CARFHIKTSA-N
XLogP9.20
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.23
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide?
The IUPAC name of N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide (CID 58917370) is N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide?
The canonical SMILES for N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide is O=C(N[C@@H](C=C1CCC(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(SC(F)(F)F)ccc2o1.
What is the InChIKey of N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide?
The InChIKey is QYNHQAIKHPWCTP-CARFHIKTSA-N. The full InChI is InChI=1S/C38H36ClF3N2O4S/c39-28-14-10-25(11-15-28)20-29(43-37(47)35-22-33(45)32-21-30(49-38(40,41)42)16-17-34(32)48-35)19-24-8-12-26(13-9-24)31-6-2-1-5-27(31)23-44-18-4-3-7-36(44)46/h1-2,5-6,10-11,14-17,19,21-22,26,29H,3-4,7-9,12-13,18,20,23H2,(H,43,47)/b24-19-/t26?,29-/m0/s1.
What are the key properties of N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide?
N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide has a molecular weight of 709.23 g/mol, XLogP of 9.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide is sourced from PubChem (CID 58917370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).