N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-[[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide

C30H34ClF3N8O3 — CID 155101566

IUPACN-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-[[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCN(C(=O)CC3CCNCC3)CC2)c(Cl)c1)c1ncc(Cc2cn(C3CC3)nc2C(F)(F)F)[nH]1
InChIInChI=1S/C30H34ClF3N8O3/c31-24-15-20(1-4-23(24)29(45)41-11-9-40(10-12-41)25(43)13-18-5-7-35-8-6-18)38-28(44)27-36-16-21(37-27)14-19-17-42(22-2-3-22)39-26(19)30(32,33)34/h1,4,15-18,22,35H,2-3,5-14H2,(H,36,37)(H,38,44)
InChIKeyAQBGKJPEUSVFPC-UHFFFAOYSA-N
MW647.10 g/mol
LogP4.13
Rot. Bonds8

About N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-[[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide

N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-[[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide (PubChem CID 155101566) has the molecular formula C30H34ClF3N8O3 and a molecular weight of 647.10 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-[[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-[[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
PubChem CID155101566
Molecular FormulaC30H34ClF3N8O3
Molecular Weight647.10 g/mol
Exact Mass646.24
IUPAC NameN-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-[[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCN(C(=O)CC3CCNCC3)CC2)c(Cl)c1)c1ncc(Cc2cn(C3CC3)nc2C(F)(F)F)[nH]1
InChIInChI=1S/C30H34ClF3N8O3/c31-24-15-20(1-4-23(24)29(45)41-11-9-40(10-12-41)25(43)13-18-5-7-35-8-6-18)38-28(44)27-36-16-21(37-27)14-19-17-42(22-2-3-22)39-26(19)30(32,33)34/h1,4,15-18,22,35H,2-3,5-14H2,(H,36,37)(H,38,44)
InChIKeyAQBGKJPEUSVFPC-UHFFFAOYSA-N
XLogP4.13
TPSA128.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.10
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-[[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-[[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide (CID 155101566) is N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-[[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-[[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-[[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide is O=C(Nc1ccc(C(=O)N2CCN(C(=O)CC3CCNCC3)CC2)c(Cl)c1)c1ncc(Cc2cn(C3CC3)nc2C(F)(F)F)[nH]1.
What is the InChIKey of N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-[[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?
The InChIKey is AQBGKJPEUSVFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF3N8O3/c31-24-15-20(1-4-23(24)29(45)41-11-9-40(10-12-41)25(43)13-18-5-7-35-8-6-18)38-28(44)27-36-16-21(37-27)14-19-17-42(22-2-3-22)39-26(19)30(32,33)34/h1,4,15-18,22,35H,2-3,5-14H2,(H,36,37)(H,38,44).
What are the key properties of N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-[[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?
N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-[[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide has a molecular weight of 647.10 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-[[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 155101566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).