5-cyclopropyl-2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-propylimidazole-4-carboxamide;4-(2-methoxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]hex-1-ene;hydrate

C37H53F2N3O5 — CID 143649861

IUPAC5-cyclopropyl-2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-propylimidazole-4-carboxamide;4-(2-methoxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]hex-1-ene;hydrate
SMILESC=C(CC(CC)OC(C)(C)OC)OC(C)(C)C.CCCn1c(-c2ccc(F)cc2)nc(C(=O)NCc2cccc(F)c2)c1C1CC1.O
InChIInChI=1S/C23H23F2N3O.C14H28O3.H2O/c1-2-12-28-21(16-6-7-16)20(27-22(28)17-8-10-18(24)11-9-17)23(29)26-14-15-4-3-5-19(25)13-15;1-9-12(17-14(6,7)15-8)10-11(2)16-13(3,4)5;/h3-5,8-11,13,16H,2,6-7,12,14H2,1H3,(H,26,29);12H,2,9-10H2,1,3-8H3;1H2
InChIKeyQQJYAFYQJPCDIL-UHFFFAOYSA-N
MW657.84 g/mol
LogP8.10
Rot. Bonds14

About 5-cyclopropyl-2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-propylimidazole-4-carboxamide;4-(2-methoxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]hex-1-ene;hydrate

5-cyclopropyl-2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-propylimidazole-4-carboxamide;4-(2-methoxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]hex-1-ene;hydrate (PubChem CID 143649861) has the molecular formula C37H53F2N3O5 and a molecular weight of 657.84 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-propylimidazole-4-carboxamide;4-(2-methoxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]hex-1-ene;hydrate.

Molecular Properties

Compound Name5-cyclopropyl-2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-propylimidazole-4-carboxamide;4-(2-methoxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]hex-1-ene;hydrate
PubChem CID143649861
Molecular FormulaC37H53F2N3O5
Molecular Weight657.84 g/mol
Exact Mass657.40
IUPAC Name5-cyclopropyl-2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-propylimidazole-4-carboxamide;4-(2-methoxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]hex-1-ene;hydrate
SMILESC=C(CC(CC)OC(C)(C)OC)OC(C)(C)C.CCCn1c(-c2ccc(F)cc2)nc(C(=O)NCc2cccc(F)c2)c1C1CC1.O
InChIInChI=1S/C23H23F2N3O.C14H28O3.H2O/c1-2-12-28-21(16-6-7-16)20(27-22(28)17-8-10-18(24)11-9-17)23(29)26-14-15-4-3-5-19(25)13-15;1-9-12(17-14(6,7)15-8)10-11(2)16-13(3,4)5;/h3-5,8-11,13,16H,2,6-7,12,14H2,1H3,(H,26,29);12H,2,9-10H2,1,3-8H3;1H2
InChIKeyQQJYAFYQJPCDIL-UHFFFAOYSA-N
XLogP8.10
TPSA106.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.84
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-propylimidazole-4-carboxamide;4-(2-methoxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]hex-1-ene;hydrate?
The IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-propylimidazole-4-carboxamide;4-(2-methoxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]hex-1-ene;hydrate (CID 143649861) is 5-cyclopropyl-2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-propylimidazole-4-carboxamide;4-(2-methoxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]hex-1-ene;hydrate.
What is the SMILES notation for 5-cyclopropyl-2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-propylimidazole-4-carboxamide;4-(2-methoxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]hex-1-ene;hydrate?
The canonical SMILES for 5-cyclopropyl-2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-propylimidazole-4-carboxamide;4-(2-methoxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]hex-1-ene;hydrate is C=C(CC(CC)OC(C)(C)OC)OC(C)(C)C.CCCn1c(-c2ccc(F)cc2)nc(C(=O)NCc2cccc(F)c2)c1C1CC1.O.
What is the InChIKey of 5-cyclopropyl-2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-propylimidazole-4-carboxamide;4-(2-methoxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]hex-1-ene;hydrate?
The InChIKey is QQJYAFYQJPCDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O.C14H28O3.H2O/c1-2-12-28-21(16-6-7-16)20(27-22(28)17-8-10-18(24)11-9-17)23(29)26-14-15-4-3-5-19(25)13-15;1-9-12(17-14(6,7)15-8)10-11(2)16-13(3,4)5;/h3-5,8-11,13,16H,2,6-7,12,14H2,1H3,(H,26,29);12H,2,9-10H2,1,3-8H3;1H2.
What are the key properties of 5-cyclopropyl-2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-propylimidazole-4-carboxamide;4-(2-methoxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]hex-1-ene;hydrate?
5-cyclopropyl-2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-propylimidazole-4-carboxamide;4-(2-methoxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]hex-1-ene;hydrate has a molecular weight of 657.84 g/mol, XLogP of 8.10, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-propylimidazole-4-carboxamide;4-(2-methoxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]hex-1-ene;hydrate is sourced from PubChem (CID 143649861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).