N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3,5-bis(trifluoromethyl)benzamide

C27H27ClF6N4O3 — CID 5138915

About N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3,5-bis(trifluoromethyl)benzamide

N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3,5-bis(trifluoromethyl)benzamide (PubChem CID 5138915) has the molecular formula C27H27ClF6N4O3 and a molecular weight of 604.98 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 5138915
• Molecular Formula: C27H27ClF6N4O3
• Molecular Weight: 604.98 g/mol
• Exact Mass: 604.17
• IUPAC Name: N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3,5-bis(trifluoromethyl)benzamide
• SMILES: COCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H27ClF6N4O3/c1-25(2,3)21-14-22(38(36-21)20-8-6-5-7-19(20)28)35-23(39)15-37(9-10-41-4)24(40)16-11-17(26(29,30)31)13-18(12-16)27(32,33)34/h5-8,11-14H,9-10,15H2,1-4H3,(H,35,39)
• InChIKey: MQBFOFLRIQLOSR-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.98
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3,5-bis(trifluoromethyl)benzamide (CID 5138915) is N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3,5-bis(trifluoromethyl)benzamide is COCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is MQBFOFLRIQLOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF6N4O3/c1-25(2,3)21-14-22(38(36-21)20-8-6-5-7-19(20)28)35-23(39)15-37(9-10-41-4)24(40)16-11-17(26(29,30)31)13-18(12-16)27(32,33)34/h5-8,11-14H,9-10,15H2,1-4H3,(H,35,39).

What are the key properties of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3,5-bis(trifluoromethyl)benzamide?

N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 604.98 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 5138915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).