[2-[[4-[(2-pyridin-3-ylacetyl)amino]phenyl]methyl]-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-4-yl] hydrogen carbonate

C26H21F3N6O5 — CID 122437604

IUPAC[2-[[4-[(2-pyridin-3-ylacetyl)amino]phenyl]methyl]-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-4-yl] hydrogen carbonate
SMILESO=C(Cc1cccnc1)Nc1ccc(Cc2nc(OC(=O)O)c(NC(=O)Nc3ccc(C(F)(F)F)cc3)[nH]2)cc1
InChIInChI=1S/C26H21F3N6O5/c27-26(28,29)17-5-9-19(10-6-17)32-24(37)35-22-23(40-25(38)39)34-20(33-22)12-15-3-7-18(8-4-15)31-21(36)13-16-2-1-11-30-14-16/h1-11,14H,12-13H2,(H,31,36)(H,33,34)(H,38,39)(H2,32,35,37)
InChIKeyRECDCNKEYCDBHN-UHFFFAOYSA-N
MW554.49 g/mol
LogP5.30
Rot. Bonds8

About [2-[[4-[(2-pyridin-3-ylacetyl)amino]phenyl]methyl]-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-4-yl] hydrogen carbonate

[2-[[4-[(2-pyridin-3-ylacetyl)amino]phenyl]methyl]-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-4-yl] hydrogen carbonate (PubChem CID 122437604) has the molecular formula C26H21F3N6O5 and a molecular weight of 554.49 g/mol. Its IUPAC name is [2-[[4-[(2-pyridin-3-ylacetyl)amino]phenyl]methyl]-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[[4-[(2-pyridin-3-ylacetyl)amino]phenyl]methyl]-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-4-yl] hydrogen carbonate
PubChem CID122437604
Molecular FormulaC26H21F3N6O5
Molecular Weight554.49 g/mol
Exact Mass554.15
IUPAC Name[2-[[4-[(2-pyridin-3-ylacetyl)amino]phenyl]methyl]-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-4-yl] hydrogen carbonate
SMILESO=C(Cc1cccnc1)Nc1ccc(Cc2nc(OC(=O)O)c(NC(=O)Nc3ccc(C(F)(F)F)cc3)[nH]2)cc1
InChIInChI=1S/C26H21F3N6O5/c27-26(28,29)17-5-9-19(10-6-17)32-24(37)35-22-23(40-25(38)39)34-20(33-22)12-15-3-7-18(8-4-15)31-21(36)13-16-2-1-11-30-14-16/h1-11,14H,12-13H2,(H,31,36)(H,33,34)(H,38,39)(H2,32,35,37)
InChIKeyRECDCNKEYCDBHN-UHFFFAOYSA-N
XLogP5.30
TPSA158.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.49
LogP ≤ 55.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 34360937
N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-2-phenylacetamide
CID 26686373
1-[4-(pyridin-4-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10248635
2-[[4-[hydroxy(methyl)carbamoyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxylic acid
CID 122437562
1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea
CID 66611194
N-cyclopropyl-2-[4-[(2-pyridin-3-ylacetyl)amino]phenyl]acetamide
CID 131905029
N-(4-acetamidophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51271866
2-(4-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 14879849
1-pyridin-3-yl-3-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]urea
CID 146461156
N-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-2-pyridin-3-ylacetamide
CID 146021518
2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 770706

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(2-pyridin-3-ylacetyl)amino]phenyl]methyl]-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-4-yl] hydrogen carbonate?
The IUPAC name of [2-[[4-[(2-pyridin-3-ylacetyl)amino]phenyl]methyl]-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-4-yl] hydrogen carbonate (CID 122437604) is [2-[[4-[(2-pyridin-3-ylacetyl)amino]phenyl]methyl]-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [2-[[4-[(2-pyridin-3-ylacetyl)amino]phenyl]methyl]-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-4-yl] hydrogen carbonate?
The canonical SMILES for [2-[[4-[(2-pyridin-3-ylacetyl)amino]phenyl]methyl]-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-4-yl] hydrogen carbonate is O=C(Cc1cccnc1)Nc1ccc(Cc2nc(OC(=O)O)c(NC(=O)Nc3ccc(C(F)(F)F)cc3)[nH]2)cc1.
What is the InChIKey of [2-[[4-[(2-pyridin-3-ylacetyl)amino]phenyl]methyl]-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-4-yl] hydrogen carbonate?
The InChIKey is RECDCNKEYCDBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O5/c27-26(28,29)17-5-9-19(10-6-17)32-24(37)35-22-23(40-25(38)39)34-20(33-22)12-15-3-7-18(8-4-15)31-21(36)13-16-2-1-11-30-14-16/h1-11,14H,12-13H2,(H,31,36)(H,33,34)(H,38,39)(H2,32,35,37).
What are the key properties of [2-[[4-[(2-pyridin-3-ylacetyl)amino]phenyl]methyl]-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-4-yl] hydrogen carbonate?
[2-[[4-[(2-pyridin-3-ylacetyl)amino]phenyl]methyl]-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-4-yl] hydrogen carbonate has a molecular weight of 554.49 g/mol, XLogP of 5.30, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(2-pyridin-3-ylacetyl)amino]phenyl]methyl]-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 122437604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).