2-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid

C27H31F3N4O5 — CID 118310309

IUPAC2-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid
SMILESC[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)NCC(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C27H31F3N4O5/c1-16-10-18(13-26(2,3)12-16)34-22-9-8-20(38-15-23(35)31-14-24(36)37)11-21(22)33-25(34)32-17-4-6-19(7-5-17)39-27(28,29)30/h4-9,11,16,18H,10,12-15H2,1-3H3,(H,31,35)(H,32,33)(H,36,37)/t16-,18+/m0/s1
InChIKeyPQGGAWYEYWUMMY-FUHWJXTLSA-N
MW548.56 g/mol
LogP5.65
Rot. Bonds9

About 2-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid

2-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid (PubChem CID 118310309) has the molecular formula C27H31F3N4O5 and a molecular weight of 548.56 g/mol. Its IUPAC name is 2-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid
PubChem CID118310309
Molecular FormulaC27H31F3N4O5
Molecular Weight548.56 g/mol
Exact Mass548.22
IUPAC Name2-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid
SMILESC[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)NCC(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C27H31F3N4O5/c1-16-10-18(13-26(2,3)12-16)34-22-9-8-20(38-15-23(35)31-14-24(36)37)11-21(22)33-25(34)32-17-4-6-19(7-5-17)39-27(28,29)30/h4-9,11,16,18H,10,12-15H2,1-3H3,(H,31,35)(H,32,33)(H,36,37)/t16-,18+/m0/s1
InChIKeyPQGGAWYEYWUMMY-FUHWJXTLSA-N
XLogP5.65
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.56
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid (CID 118310309) is 2-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid is C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)NCC(=O)O)ccc32)CC(C)(C)C1.
What is the InChIKey of 2-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid?
The InChIKey is PQGGAWYEYWUMMY-FUHWJXTLSA-N. The full InChI is InChI=1S/C27H31F3N4O5/c1-16-10-18(13-26(2,3)12-16)34-22-9-8-20(38-15-23(35)31-14-24(36)37)11-21(22)33-25(34)32-17-4-6-19(7-5-17)39-27(28,29)30/h4-9,11,16,18H,10,12-15H2,1-3H3,(H,31,35)(H,32,33)(H,36,37)/t16-,18+/m0/s1.
What are the key properties of 2-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid?
2-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid has a molecular weight of 548.56 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid is sourced from PubChem (CID 118310309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).