4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide

C26H33ClF5N3O4 — CID 153296146

About 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide

4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide (PubChem CID 153296146) has the molecular formula C26H33ClF5N3O4 and a molecular weight of 582.01 g/mol. Its IUPAC name is 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide
• PubChem CID: 153296146
• Molecular Formula: C26H33ClF5N3O4
• Molecular Weight: 582.01 g/mol
• Exact Mass: 581.21
• IUPAC Name: 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide
• SMILES: CCn1nc(C(=O)NC[C@@]2(O)CC[C@H](C)C[C@@H]2O)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F
• InChI: InChI=1S/C26H33ClF5N3O4/c1-5-35-21(16-7-6-15(11-17(16)39-23(28)29)12-24(3,4)26(30,31)32)19(27)20(34-35)22(37)33-13-25(38)9-8-14(2)10-18(25)36/h6-7,11,14,18,23,36,38H,5,8-10,12-13H2,1-4H3,(H,33,37)/t14-,18-,25-/m0/s1
• InChIKey: WMILRUXPWPXVMQ-KIKZRXFUSA-N
• XLogP: 5.60
• TPSA: 96.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.01
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide?

The IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide (CID 153296146) is 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide.

What is the SMILES notation for 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide?

The canonical SMILES for 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide is CCn1nc(C(=O)NC[C@@]2(O)CC[C@H](C)C[C@@H]2O)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F.

What is the InChIKey of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide?

The InChIKey is WMILRUXPWPXVMQ-KIKZRXFUSA-N. The full InChI is InChI=1S/C26H33ClF5N3O4/c1-5-35-21(16-7-6-15(11-17(16)39-23(28)29)12-24(3,4)26(30,31)32)19(27)20(34-35)22(37)33-13-25(38)9-8-14(2)10-18(25)36/h6-7,11,14,18,23,36,38H,5,8-10,12-13H2,1-4H3,(H,33,37)/t14-,18-,25-/m0/s1.

What are the key properties of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide?

4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide has a molecular weight of 582.01 g/mol, XLogP of 5.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 153296146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).