N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide

C26H29F3N6O3S — CID 155560224

About N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide

N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 155560224) has the molecular formula C26H29F3N6O3S and a molecular weight of 562.62 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 155560224
• Molecular Formula: C26H29F3N6O3S
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.20
• IUPAC Name: N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide
• SMILES: NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1cnc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)s1
• InChI: InChI=1S/C26H29F3N6O3S/c27-26(28,29)22-18(13-33-35(22)17-9-5-2-6-10-17)24(37)32-15-21-31-14-20(39-21)25(38)34-19(23(30)36)12-11-16-7-3-1-4-8-16/h2,5-6,9-10,13-14,16,19H,1,3-4,7-8,11-12,15H2,(H2,30,36)(H,32,37)(H,34,38)/t19-/m0/s1
• InChIKey: OZSRPJRYPIWTHB-IBGZPJMESA-N
• XLogP: 4.22
• TPSA: 132.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide (CID 155560224) is N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide is NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1cnc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)s1.

What is the InChIKey of N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide?

The InChIKey is OZSRPJRYPIWTHB-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29F3N6O3S/c27-26(28,29)22-18(13-33-35(22)17-9-5-2-6-10-17)24(37)32-15-21-31-14-20(39-21)25(38)34-19(23(30)36)12-11-16-7-3-1-4-8-16/h2,5-6,9-10,13-14,16,19H,1,3-4,7-8,11-12,15H2,(H2,30,36)(H,32,37)(H,34,38)/t19-/m0/s1.

What are the key properties of N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide?

N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 562.62 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155560224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).