4-[[5-carbamoyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]benzoic acid;2-[[4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide

C50H45F6N13O7 — CID 158095996

IUPAC4-[[5-carbamoyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]benzoic acid;2-[[4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide
SMILESNC(=O)c1[nH]c(Cc2ccc(C(=O)N3CCN(Cc4ccccn4)CC3)cc2)nc1NC(=O)Nc1ccc(C(F)(F)F)cc1.NC(=O)c1[nH]c(Cc2ccc(C(=O)O)cc2)nc1NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H29F3N8O3.C20H16F3N5O4/c31-30(32,33)21-8-10-22(11-9-21)36-29(44)39-27-25(26(34)42)37-24(38-27)17-19-4-6-20(7-5-19)28(43)41-15-13-40(14-16-41)18-23-3-1-2-12-35-23;21-20(22,23)12-5-7-13(8-6-12)25-19(32)28-17-15(16(24)29)26-14(27-17)9-10-1-3-11(4-2-10)18(30)31/h1-12H,13-18H2,(H2,34,42)(H,37,38)(H2,36,39,44);1-8H,9H2,(H2,24,29)(H,26,27)(H,30,31)(H2,25,28,32)
InChIKeyFORBCZORPQDQLV-UHFFFAOYSA-N
MW1053.98 g/mol
LogP7.58
Rot. Bonds14

About 4-[[5-carbamoyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]benzoic acid;2-[[4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide

4-[[5-carbamoyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]benzoic acid;2-[[4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide (PubChem CID 158095996) has the molecular formula C50H45F6N13O7 and a molecular weight of 1053.98 g/mol. Its IUPAC name is 4-[[5-carbamoyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]benzoic acid;2-[[4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name4-[[5-carbamoyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]benzoic acid;2-[[4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide
PubChem CID158095996
Molecular FormulaC50H45F6N13O7
Molecular Weight1053.98 g/mol
Exact Mass1053.35
IUPAC Name4-[[5-carbamoyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]benzoic acid;2-[[4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide
SMILESNC(=O)c1[nH]c(Cc2ccc(C(=O)N3CCN(Cc4ccccn4)CC3)cc2)nc1NC(=O)Nc1ccc(C(F)(F)F)cc1.NC(=O)c1[nH]c(Cc2ccc(C(=O)O)cc2)nc1NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H29F3N8O3.C20H16F3N5O4/c31-30(32,33)21-8-10-22(11-9-21)36-29(44)39-27-25(26(34)42)37-24(38-27)17-19-4-6-20(7-5-19)28(43)41-15-13-40(14-16-41)18-23-3-1-2-12-35-23;21-20(22,23)12-5-7-13(8-6-12)25-19(32)28-17-15(16(24)29)26-14(27-17)9-10-1-3-11(4-2-10)18(30)31/h1-12H,13-18H2,(H2,34,42)(H,37,38)(H2,36,39,44);1-8H,9H2,(H2,24,29)(H,26,27)(H,30,31)(H2,25,28,32)
InChIKeyFORBCZORPQDQLV-UHFFFAOYSA-N
XLogP7.58
TPSA299.54 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.98
LogP ≤ 57.58
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze 4-[[5-carbamoyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]benzoic acid;2-[[4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide with MolForge

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Related Compounds

US10087188, Example 26
CID 121455605
US10087188, Example 25
CID 121455658
US10087188, Example 27
CID 121455844
4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]benzoic acid
CID 164938164
4-[3-[3-Carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013211
4-[2-[[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl]prop-2-enyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013243
5-[4-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013357
4-[3-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013369
4-[2-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013408
4-[3-[4-Carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013426
4-[3-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]-2-methylpropyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013439
5-[3-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013595

Frequently Asked Questions

What is the IUPAC name of 4-[[5-carbamoyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]benzoic acid;2-[[4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide?
The IUPAC name of 4-[[5-carbamoyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]benzoic acid;2-[[4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide (CID 158095996) is 4-[[5-carbamoyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]benzoic acid;2-[[4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide.
What is the SMILES notation for 4-[[5-carbamoyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]benzoic acid;2-[[4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide?
The canonical SMILES for 4-[[5-carbamoyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]benzoic acid;2-[[4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide is NC(=O)c1[nH]c(Cc2ccc(C(=O)N3CCN(Cc4ccccn4)CC3)cc2)nc1NC(=O)Nc1ccc(C(F)(F)F)cc1.NC(=O)c1[nH]c(Cc2ccc(C(=O)O)cc2)nc1NC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[[5-carbamoyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]benzoic acid;2-[[4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide?
The InChIKey is FORBCZORPQDQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N8O3.C20H16F3N5O4/c31-30(32,33)21-8-10-22(11-9-21)36-29(44)39-27-25(26(34)42)37-24(38-27)17-19-4-6-20(7-5-19)28(43)41-15-13-40(14-16-41)18-23-3-1-2-12-35-23;21-20(22,23)12-5-7-13(8-6-12)25-19(32)28-17-15(16(24)29)26-14(27-17)9-10-1-3-11(4-2-10)18(30)31/h1-12H,13-18H2,(H2,34,42)(H,37,38)(H2,36,39,44);1-8H,9H2,(H2,24,29)(H,26,27)(H,30,31)(H2,25,28,32).
What are the key properties of 4-[[5-carbamoyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]benzoic acid;2-[[4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide?
4-[[5-carbamoyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]benzoic acid;2-[[4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide has a molecular weight of 1053.98 g/mol, XLogP of 7.58, 14 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-carbamoyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]benzoic acid;2-[[4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 158095996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).