N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide

C30H35ClF3N9O4 — CID 155101454

About N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide

N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide (PubChem CID 155101454) has the molecular formula C30H35ClF3N9O4 and a molecular weight of 678.12 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
• PubChem CID: 155101454
• Molecular Formula: C30H35ClF3N9O4
• Molecular Weight: 678.12 g/mol
• Exact Mass: 677.25
• IUPAC Name: N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
• SMILES: CN(C)C(=O)Cc1[nH]nc(C(F)(F)F)c1Cc1cnc(C(=O)Nc2ccc(C(=O)N3CCN(C(=O)C4CCNCC4)CC3)c(Cl)c2)[nH]1
• InChI: InChI=1S/C30H35ClF3N9O4/c1-41(2)24(44)15-23-21(25(40-39-23)30(32,33)34)13-19-16-36-26(37-19)27(45)38-18-3-4-20(22(31)14-18)29(47)43-11-9-42(10-12-43)28(46)17-5-7-35-8-6-17/h3-4,14,16-17,35H,5-13,15H2,1-2H3,(H,36,37)(H,38,45)(H,39,40)
• InChIKey: ZFDGITXWVGIGIB-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 159.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.12
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide (CID 155101454) is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide is CN(C)C(=O)Cc1[nH]nc(C(F)(F)F)c1Cc1cnc(C(=O)Nc2ccc(C(=O)N3CCN(C(=O)C4CCNCC4)CC3)c(Cl)c2)[nH]1.

What is the InChIKey of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?

The InChIKey is ZFDGITXWVGIGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF3N9O4/c1-41(2)24(44)15-23-21(25(40-39-23)30(32,33)34)13-19-16-36-26(37-19)27(45)38-18-3-4-20(22(31)14-18)29(47)43-11-9-42(10-12-43)28(46)17-5-7-35-8-6-17/h3-4,14,16-17,35H,5-13,15H2,1-2H3,(H,36,37)(H,38,45)(H,39,40).

What are the key properties of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?

N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide has a molecular weight of 678.12 g/mol, XLogP of 2.56, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 155101454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).