N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[[5-(cyclobutylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide

C27H30ClF3N8O3 — CID 155101650

IUPACN-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[[5-(cyclobutylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
SMILESNCC(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(Cc4c(C(F)(F)F)n[nH]c4CC4CCC4)[nH]3)cc2Cl)CC1
InChIInChI=1S/C27H30ClF3N8O3/c28-20-12-16(4-5-18(20)26(42)39-8-6-38(7-9-39)22(40)13-32)35-25(41)24-33-14-17(34-24)11-19-21(10-15-2-1-3-15)36-37-23(19)27(29,30)31/h4-5,12,14-15H,1-3,6-11,13,32H2,(H,33,34)(H,35,41)(H,36,37)
InChIKeyCFEUKSPANGZGAX-UHFFFAOYSA-N
MW607.04 g/mol
LogP3.23
Rot. Bonds8

About N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[[5-(cyclobutylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide

N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[[5-(cyclobutylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide (PubChem CID 155101650) has the molecular formula C27H30ClF3N8O3 and a molecular weight of 607.04 g/mol. Its IUPAC name is N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[[5-(cyclobutylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[[5-(cyclobutylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
PubChem CID155101650
Molecular FormulaC27H30ClF3N8O3
Molecular Weight607.04 g/mol
Exact Mass606.21
IUPAC NameN-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[[5-(cyclobutylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
SMILESNCC(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(Cc4c(C(F)(F)F)n[nH]c4CC4CCC4)[nH]3)cc2Cl)CC1
InChIInChI=1S/C27H30ClF3N8O3/c28-20-12-16(4-5-18(20)26(42)39-8-6-38(7-9-39)22(40)13-32)35-25(41)24-33-14-17(34-24)11-19-21(10-15-2-1-3-15)36-37-23(19)27(29,30)31/h4-5,12,14-15H,1-3,6-11,13,32H2,(H,33,34)(H,35,41)(H,36,37)
InChIKeyCFEUKSPANGZGAX-UHFFFAOYSA-N
XLogP3.23
TPSA153.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.04
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[[5-(cyclobutylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[[5-(cyclobutylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?
The IUPAC name of N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[[5-(cyclobutylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide (CID 155101650) is N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[[5-(cyclobutylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[[5-(cyclobutylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[[5-(cyclobutylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide is NCC(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(Cc4c(C(F)(F)F)n[nH]c4CC4CCC4)[nH]3)cc2Cl)CC1.
What is the InChIKey of N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[[5-(cyclobutylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?
The InChIKey is CFEUKSPANGZGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N8O3/c28-20-12-16(4-5-18(20)26(42)39-8-6-38(7-9-39)22(40)13-32)35-25(41)24-33-14-17(34-24)11-19-21(10-15-2-1-3-15)36-37-23(19)27(29,30)31/h4-5,12,14-15H,1-3,6-11,13,32H2,(H,33,34)(H,35,41)(H,36,37).
What are the key properties of N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[[5-(cyclobutylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?
N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[[5-(cyclobutylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide has a molecular weight of 607.04 g/mol, XLogP of 3.23, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[[5-(cyclobutylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 155101650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).