N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide

C29H30ClF3N8O4 — CID 155098479

About N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide

N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide (PubChem CID 155098479) has the molecular formula C29H30ClF3N8O4 and a molecular weight of 647.06 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
• PubChem CID: 155098479
• Molecular Formula: C29H30ClF3N8O4
• Molecular Weight: 647.06 g/mol
• Exact Mass: 646.20
• IUPAC Name: N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
• SMILES: C#CCn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5(O)CCNCC5)CC4)c(Cl)c3)n2C)c(C(F)(F)F)n1
• InChI: InChI=1S/C29H30ClF3N8O4/c1-3-10-41-17-20(23(37-41)29(31,32)33)22-16-35-24(38(22)2)25(42)36-18-4-5-19(21(30)15-18)26(43)39-11-13-40(14-12-39)27(44)28(45)6-8-34-9-7-28/h1,4-5,15-17,34,45H,6-14H2,2H3,(H,36,42)
• InChIKey: COWNMYCLPSYOFS-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 137.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.06
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide (CID 155098479) is N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide.

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

The canonical SMILES for N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide is C#CCn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5(O)CCNCC5)CC4)c(Cl)c3)n2C)c(C(F)(F)F)n1.

What is the InChIKey of N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?

The InChIKey is COWNMYCLPSYOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N8O4/c1-3-10-41-17-20(23(37-41)29(31,32)33)22-16-35-24(38(22)2)25(42)36-18-4-5-19(21(30)15-18)26(43)39-11-13-40(14-12-39)27(44)28(45)6-8-34-9-7-28/h1,4-5,15-17,34,45H,6-14H2,2H3,(H,36,42).

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

N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide has a molecular weight of 647.06 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide is sourced from PubChem (CID 155098479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).