2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetic acid

C24H21F6N3O4 — CID 10186693

IUPAC2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetic acid
SMILESCCCn1c(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)nc(-c2ccccc2)c1C(=O)NCC(=O)O
InChIInChI=1S/C24H21F6N3O4/c1-2-12-33-19(21(36)31-13-17(34)35)18(14-6-4-3-5-7-14)32-20(33)15-8-10-16(11-9-15)22(37,23(25,26)27)24(28,29)30/h3-11,37H,2,12-13H2,1H3,(H,31,36)(H,34,35)
InChIKeyWVJSPQBGGZOQAK-UHFFFAOYSA-N
MW529.44 g/mol
LogP4.75
Rot. Bonds8

About 2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetic acid

2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetic acid (PubChem CID 10186693) has the molecular formula C24H21F6N3O4 and a molecular weight of 529.44 g/mol. Its IUPAC name is 2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetic acid
PubChem CID10186693
Molecular FormulaC24H21F6N3O4
Molecular Weight529.44 g/mol
Exact Mass529.14
IUPAC Name2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetic acid
SMILESCCCn1c(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)nc(-c2ccccc2)c1C(=O)NCC(=O)O
InChIInChI=1S/C24H21F6N3O4/c1-2-12-33-19(21(36)31-13-17(34)35)18(14-6-4-3-5-7-14)32-20(33)15-8-10-16(11-9-15)22(37,23(25,26)27)24(28,29)30/h3-11,37H,2,12-13H2,1H3,(H,31,36)(H,34,35)
InChIKeyWVJSPQBGGZOQAK-UHFFFAOYSA-N
XLogP4.75
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.44
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetic acid (CID 10186693) is 2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetic acid is CCCn1c(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)nc(-c2ccccc2)c1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetic acid?
The InChIKey is WVJSPQBGGZOQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6N3O4/c1-2-12-33-19(21(36)31-13-17(34)35)18(14-6-4-3-5-7-14)32-20(33)15-8-10-16(11-9-15)22(37,23(25,26)27)24(28,29)30/h3-11,37H,2,12-13H2,1H3,(H,31,36)(H,34,35).
What are the key properties of 2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetic acid?
2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetic acid has a molecular weight of 529.44 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 10186693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).