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

C25H23F6N3O4 — CID 10165873

IUPACmethyl 2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetate
SMILESCCCn1c(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)nc(-c2ccccc2)c1C(=O)NCC(=O)OC
InChIInChI=1S/C25H23F6N3O4/c1-3-13-34-20(22(36)32-14-18(35)38-2)19(15-7-5-4-6-8-15)33-21(34)16-9-11-17(12-10-16)23(37,24(26,27)28)25(29,30)31/h4-12,37H,3,13-14H2,1-2H3,(H,32,36)
InChIKeyGPYNCEAXHAOUST-UHFFFAOYSA-N
MW543.46 g/mol
LogP4.84
Rot. Bonds8

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

methyl 2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetate (PubChem CID 10165873) has the molecular formula C25H23F6N3O4 and a molecular weight of 543.46 g/mol. Its IUPAC name is methyl 2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetate
PubChem CID10165873
Molecular FormulaC25H23F6N3O4
Molecular Weight543.46 g/mol
Exact Mass543.16
IUPAC Namemethyl 2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetate
SMILESCCCn1c(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)nc(-c2ccccc2)c1C(=O)NCC(=O)OC
InChIInChI=1S/C25H23F6N3O4/c1-3-13-34-20(22(36)32-14-18(35)38-2)19(15-7-5-4-6-8-15)33-21(34)16-9-11-17(12-10-16)23(37,24(26,27)28)25(29,30)31/h4-12,37H,3,13-14H2,1-2H3,(H,32,36)
InChIKeyGPYNCEAXHAOUST-UHFFFAOYSA-N
XLogP4.84
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.46
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

4''-(2-Butyl-4-oxo-4,5-dihydro-imidazo[4,5-c]pyridin-3-ylmethyl)-biphenyl-2-carboxylic acid
CID 10092454
3-[[4-(2-Carboxyphenyl)phenyl]methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid
CID 10692816
1-[(2'-Carboxybiphenyl-4-yl)methyl]-4-(1-hydroxy-1-methylethyl)-2-propylimidazole-5-carboxylic acid
CID 10764699
2-Butyl-3-(2''-carboxy-biphenyl-4-ylmethyl)-5-(1-hydroxy-1-methyl-ethyl)-3H-imidazole-4-carboxylic acid
CID 10765381
3-[[4-(2-Carboxyphenyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylic acid
CID 10500716
3-[[4-(2-Carboxyphenyl)phenyl]methyl]-5-(2-hydroxybutan-2-yl)-2-propylimidazole-4-carboxylic acid
CID 10646584
3-[[4-(2-Carboxyphenyl)phenyl]methyl]-5-(3-hydroxypentan-3-yl)-2-propylimidazole-4-carboxylic acid
CID 10671263
3-[[4-(2-Carboxyphenyl)phenyl]methyl]-5-prop-1-en-2-yl-2-propylimidazole-4-carboxylic acid
CID 10739982
[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-[4-phenyl-2-(trifluoromethyl)-1H-imidazol-5-yl]methanone
CID 51361163
7-[[3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carbonyl]amino]heptanoic acid
CID 52949872
4-[(5-Benzyl-2-butyl-4-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzoic acid
CID 15228993
N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-(pyridin-3-ylmethyl)imidazole-4-carboxamide
CID 10120868

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetate (CID 10165873) is methyl 2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetate is CCCn1c(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)nc(-c2ccccc2)c1C(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetate?
The InChIKey is GPYNCEAXHAOUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6N3O4/c1-3-13-34-20(22(36)32-14-18(35)38-2)19(15-7-5-4-6-8-15)33-21(34)16-9-11-17(12-10-16)23(37,24(26,27)28)25(29,30)31/h4-12,37H,3,13-14H2,1-2H3,(H,32,36).
What are the key properties of methyl 2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetate?
methyl 2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetate has a molecular weight of 543.46 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetate is sourced from PubChem (CID 10165873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).