N-[[3-[2-(difluoromethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide

C32H38F2N2O4S — CID 153485807

IUPACN-[[3-[2-(difluoromethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide
SMILESCOc1ccc(C2CCC(C(NC(=O)C3CCCCC3)c3cccc(-c4cnc(OC(F)F)s4)c3)CC2O)cc1C
InChIInChI=1S/C32H38F2N2O4S/c1-19-15-21(12-14-27(19)39-2)25-13-11-24(17-26(25)37)29(36-30(38)20-7-4-3-5-8-20)23-10-6-9-22(16-23)28-18-35-32(41-28)40-31(33)34/h6,9-10,12,14-16,18,20,24-26,29,31,37H,3-5,7-8,11,13,17H2,1-2H3,(H,36,38)
InChIKeyZFCXQVNJMHXPSW-UHFFFAOYSA-N
MW584.73 g/mol
LogP7.41
Rot. Bonds9

About N-[[3-[2-(difluoromethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide

N-[[3-[2-(difluoromethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide (PubChem CID 153485807) has the molecular formula C32H38F2N2O4S and a molecular weight of 584.73 g/mol. Its IUPAC name is N-[[3-[2-(difluoromethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[3-[2-(difluoromethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide
PubChem CID153485807
Molecular FormulaC32H38F2N2O4S
Molecular Weight584.73 g/mol
Exact Mass584.25
IUPAC NameN-[[3-[2-(difluoromethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide
SMILESCOc1ccc(C2CCC(C(NC(=O)C3CCCCC3)c3cccc(-c4cnc(OC(F)F)s4)c3)CC2O)cc1C
InChIInChI=1S/C32H38F2N2O4S/c1-19-15-21(12-14-27(19)39-2)25-13-11-24(17-26(25)37)29(36-30(38)20-7-4-3-5-8-20)23-10-6-9-22(16-23)28-18-35-32(41-28)40-31(33)34/h6,9-10,12,14-16,18,20,24-26,29,31,37H,3-5,7-8,11,13,17H2,1-2H3,(H,36,38)
InChIKeyZFCXQVNJMHXPSW-UHFFFAOYSA-N
XLogP7.41
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.73
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(difluoromethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[[3-[2-(difluoromethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide (CID 153485807) is N-[[3-[2-(difluoromethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[3-[2-(difluoromethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[3-[2-(difluoromethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide is COc1ccc(C2CCC(C(NC(=O)C3CCCCC3)c3cccc(-c4cnc(OC(F)F)s4)c3)CC2O)cc1C.
What is the InChIKey of N-[[3-[2-(difluoromethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide?
The InChIKey is ZFCXQVNJMHXPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N2O4S/c1-19-15-21(12-14-27(19)39-2)25-13-11-24(17-26(25)37)29(36-30(38)20-7-4-3-5-8-20)23-10-6-9-22(16-23)28-18-35-32(41-28)40-31(33)34/h6,9-10,12,14-16,18,20,24-26,29,31,37H,3-5,7-8,11,13,17H2,1-2H3,(H,36,38).
What are the key properties of N-[[3-[2-(difluoromethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide?
N-[[3-[2-(difluoromethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide has a molecular weight of 584.73 g/mol, XLogP of 7.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(difluoromethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 153485807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).