N-[[4-[4-[(4R)-4-(aminomethyl)-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide

C26H26ClF6N9O3 — CID 155101534

About N-[[4-[4-[(4R)-4-(aminomethyl)-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide

N-[[4-[4-[(4R)-4-(aminomethyl)-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide (PubChem CID 155101534) has the molecular formula C26H26ClF6N9O3 and a molecular weight of 662.00 g/mol. Its IUPAC name is N-[[4-[4-[(4R)-4-(aminomethyl)-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[4-[(4R)-4-(aminomethyl)-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide
• PubChem CID: 155101534
• Molecular Formula: C26H26ClF6N9O3
• Molecular Weight: 662.00 g/mol
• Exact Mass: 661.18
• IUPAC Name: N-[[4-[4-[(4R)-4-(aminomethyl)-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide
• SMILES: NC[C@@H]1COC(N2CCN(C(=O)c3ccc(CNC(=O)c4ncc(-c5c(C(F)(F)F)n[nH]c5CC(F)(F)F)[nH]4)cc3Cl)CC2)=N1
• InChI: InChI=1S/C26H26ClF6N9O3/c27-16-7-13(1-2-15(16)23(44)41-3-5-42(6-4-41)24-37-14(9-34)12-45-24)10-36-22(43)21-35-11-18(38-21)19-17(8-25(28,29)30)39-40-20(19)26(31,32)33/h1-2,7,11,14H,3-6,8-10,12,34H2,(H,35,38)(H,36,43)(H,39,40)/t14-/m1/s1
• InChIKey: VPUQKCVWODVQNW-CQSZACIVSA-N
• XLogP: 2.98
• TPSA: 157.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.00
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[(4R)-4-(aminomethyl)-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide?

The IUPAC name of N-[[4-[4-[(4R)-4-(aminomethyl)-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide (CID 155101534) is N-[[4-[4-[(4R)-4-(aminomethyl)-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[[4-[4-[(4R)-4-(aminomethyl)-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[[4-[4-[(4R)-4-(aminomethyl)-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide is NC[C@@H]1COC(N2CCN(C(=O)c3ccc(CNC(=O)c4ncc(-c5c(C(F)(F)F)n[nH]c5CC(F)(F)F)[nH]4)cc3Cl)CC2)=N1.

What is the InChIKey of N-[[4-[4-[(4R)-4-(aminomethyl)-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide?

The InChIKey is VPUQKCVWODVQNW-CQSZACIVSA-N. The full InChI is InChI=1S/C26H26ClF6N9O3/c27-16-7-13(1-2-15(16)23(44)41-3-5-42(6-4-41)24-37-14(9-34)12-45-24)10-36-22(43)21-35-11-18(38-21)19-17(8-25(28,29)30)39-40-20(19)26(31,32)33/h1-2,7,11,14H,3-6,8-10,12,34H2,(H,35,38)(H,36,43)(H,39,40)/t14-/m1/s1.

What are the key properties of N-[[4-[4-[(4R)-4-(aminomethyl)-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide?

N-[[4-[4-[(4R)-4-(aminomethyl)-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide has a molecular weight of 662.00 g/mol, XLogP of 2.98, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[(4R)-4-(aminomethyl)-4,5-dihydro-1,3-oxazol-2-yl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 155101534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).