2-[(4R,6R)-6-[2-[4-(aminomethyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid

C23H32FN3O4 — CID 142776569

IUPAC2-[(4R,6R)-6-[2-[4-(aminomethyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
SMILESCC(C)c1c(CN)nc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(=O)O)OC(C)(C)O1
InChIInChI=1S/C23H32FN3O4/c1-14(2)21-19(13-25)26-22(15-5-7-16(24)8-6-15)27(21)10-9-17-11-18(12-20(28)29)31-23(3,4)30-17/h5-8,14,17-18H,9-13,25H2,1-4H3,(H,28,29)/t17-,18-/m1/s1
InChIKeyIPUKCLBYPGKHMQ-QZTJIDSGSA-N
MW433.52 g/mol
LogP4.05
Rot. Bonds8

About 2-[(4R,6R)-6-[2-[4-(aminomethyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid

2-[(4R,6R)-6-[2-[4-(aminomethyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid (PubChem CID 142776569) has the molecular formula C23H32FN3O4 and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-[(4R,6R)-6-[2-[4-(aminomethyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,6R)-6-[2-[4-(aminomethyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
PubChem CID142776569
Molecular FormulaC23H32FN3O4
Molecular Weight433.52 g/mol
Exact Mass433.24
IUPAC Name2-[(4R,6R)-6-[2-[4-(aminomethyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
SMILESCC(C)c1c(CN)nc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(=O)O)OC(C)(C)O1
InChIInChI=1S/C23H32FN3O4/c1-14(2)21-19(13-25)26-22(15-5-7-16(24)8-6-15)27(21)10-9-17-11-18(12-20(28)29)31-23(3,4)30-17/h5-8,14,17-18H,9-13,25H2,1-4H3,(H,28,29)/t17-,18-/m1/s1
InChIKeyIPUKCLBYPGKHMQ-QZTJIDSGSA-N
XLogP4.05
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4R,6R)-6-[2-[4-(aminomethyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid with MolForge

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 1-[2-[(4R,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carboxylate
CID 58773099
2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 71198470
2-[6-[2-[4-butoxycarbonyl-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 71198607
2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-morpholin-4-ylsulfonyl-4-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 58773035
tert-butyl 2-[(4R,6R)-6-[2-[4-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 58773072
tert-butyl 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 71191241
2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide
CID 58773230
propan-2-yl 2-[(6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 71029853
benzyl 1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxylate
CID 68930835
4-[[1-[2-[(4R,6R)-2,2-dimethyl-6-(2-oxopropyl)-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid
CID 59847176
(4R,6R)-6-[2-[2-(4-fluorophenyl)-4-(4-phenylpiperazine-1-carbonyl)-5-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 58773028
tert-butyl 2-[(4S,6S)-6-[2-[2-(4-fluorophenyl)-4-phenyl-3-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 122463320

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6R)-6-[2-[4-(aminomethyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The IUPAC name of 2-[(4R,6R)-6-[2-[4-(aminomethyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid (CID 142776569) is 2-[(4R,6R)-6-[2-[4-(aminomethyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R,6R)-6-[2-[4-(aminomethyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[(4R,6R)-6-[2-[4-(aminomethyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid is CC(C)c1c(CN)nc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(=O)O)OC(C)(C)O1.
What is the InChIKey of 2-[(4R,6R)-6-[2-[4-(aminomethyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The InChIKey is IPUKCLBYPGKHMQ-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H32FN3O4/c1-14(2)21-19(13-25)26-22(15-5-7-16(24)8-6-15)27(21)10-9-17-11-18(12-20(28)29)31-23(3,4)30-17/h5-8,14,17-18H,9-13,25H2,1-4H3,(H,28,29)/t17-,18-/m1/s1.
What are the key properties of 2-[(4R,6R)-6-[2-[4-(aminomethyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
2-[(4R,6R)-6-[2-[4-(aminomethyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid has a molecular weight of 433.52 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6R)-6-[2-[4-(aminomethyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 142776569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).