5-[3-tert-butyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide

C30H37F3N4O2S — CID 118188744

About 5-[3-tert-butyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide

5-[3-tert-butyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide (PubChem CID 118188744) has the molecular formula C30H37F3N4O2S and a molecular weight of 574.71 g/mol. Its IUPAC name is 5-[3-tert-butyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-tert-butyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
• PubChem CID: 118188744
• Molecular Formula: C30H37F3N4O2S
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.26
• IUPAC Name: 5-[3-tert-butyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
• SMILES: CC(C)(C)c1cc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)ccc1-c1cn[nH]c1C(F)(F)F
• InChI: InChI=1S/C30H37F3N4O2S/c1-29(2,3)23-16-19(9-10-21(23)22-17-34-37-26(22)30(31,32)33)25-24(15-18-7-5-4-6-8-18)36-28(40-25)27(38)35-20-11-13-39-14-12-20/h9-10,16-18,20H,4-8,11-15H2,1-3H3,(H,34,37)(H,35,38)
• InChIKey: JCTRBVIXRORSGU-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?

The IUPAC name of 5-[3-tert-butyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide (CID 118188744) is 5-[3-tert-butyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 5-[3-tert-butyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for 5-[3-tert-butyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide is CC(C)(C)c1cc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)ccc1-c1cn[nH]c1C(F)(F)F.

What is the InChIKey of 5-[3-tert-butyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?

The InChIKey is JCTRBVIXRORSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N4O2S/c1-29(2,3)23-16-19(9-10-21(23)22-17-34-37-26(22)30(31,32)33)25-24(15-18-7-5-4-6-8-18)36-28(40-25)27(38)35-20-11-13-39-14-12-20/h9-10,16-18,20H,4-8,11-15H2,1-3H3,(H,34,37)(H,35,38).

What are the key properties of 5-[3-tert-butyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?

5-[3-tert-butyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 574.71 g/mol, XLogP of 7.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-tert-butyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118188744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).