3-[4-fluoro-2-[(4-methylcyclohexyl)-[(3-methyl-1,2-oxazole-4-carbonyl)amino]methyl]-1H-benzimidazol-5-yl]morpholine-4-carboxylic acid

C25H30FN5O5 — CID 155315273

IUPAC3-[4-fluoro-2-[(4-methylcyclohexyl)-[(3-methyl-1,2-oxazole-4-carbonyl)amino]methyl]-1H-benzimidazol-5-yl]morpholine-4-carboxylic acid
SMILESCc1nocc1C(=O)NC(c1nc2c(F)c(C3COCCN3C(=O)O)ccc2[nH]1)C1CCC(C)CC1
InChIInChI=1S/C25H30FN5O5/c1-13-3-5-15(6-4-13)21(29-24(32)17-11-36-30-14(17)2)23-27-18-8-7-16(20(26)22(18)28-23)19-12-35-10-9-31(19)25(33)34/h7-8,11,13,15,19,21H,3-6,9-10,12H2,1-2H3,(H,27,28)(H,29,32)(H,33,34)
InChIKeyJJIGDWSNWBHJFW-UHFFFAOYSA-N
MW499.54 g/mol
LogP4.35
Rot. Bonds5

About 3-[4-fluoro-2-[(4-methylcyclohexyl)-[(3-methyl-1,2-oxazole-4-carbonyl)amino]methyl]-1H-benzimidazol-5-yl]morpholine-4-carboxylic acid

3-[4-fluoro-2-[(4-methylcyclohexyl)-[(3-methyl-1,2-oxazole-4-carbonyl)amino]methyl]-1H-benzimidazol-5-yl]morpholine-4-carboxylic acid (PubChem CID 155315273) has the molecular formula C25H30FN5O5 and a molecular weight of 499.54 g/mol. Its IUPAC name is 3-[4-fluoro-2-[(4-methylcyclohexyl)-[(3-methyl-1,2-oxazole-4-carbonyl)amino]methyl]-1H-benzimidazol-5-yl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-fluoro-2-[(4-methylcyclohexyl)-[(3-methyl-1,2-oxazole-4-carbonyl)amino]methyl]-1H-benzimidazol-5-yl]morpholine-4-carboxylic acid
PubChem CID155315273
Molecular FormulaC25H30FN5O5
Molecular Weight499.54 g/mol
Exact Mass499.22
IUPAC Name3-[4-fluoro-2-[(4-methylcyclohexyl)-[(3-methyl-1,2-oxazole-4-carbonyl)amino]methyl]-1H-benzimidazol-5-yl]morpholine-4-carboxylic acid
SMILESCc1nocc1C(=O)NC(c1nc2c(F)c(C3COCCN3C(=O)O)ccc2[nH]1)C1CCC(C)CC1
InChIInChI=1S/C25H30FN5O5/c1-13-3-5-15(6-4-13)21(29-24(32)17-11-36-30-14(17)2)23-27-18-8-7-16(20(26)22(18)28-23)19-12-35-10-9-31(19)25(33)34/h7-8,11,13,15,19,21H,3-6,9-10,12H2,1-2H3,(H,27,28)(H,29,32)(H,33,34)
InChIKeyJJIGDWSNWBHJFW-UHFFFAOYSA-N
XLogP4.35
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-[(4-methylcyclohexyl)-[(3-methyl-1,2-oxazole-4-carbonyl)amino]methyl]-1H-benzimidazol-5-yl]morpholine-4-carboxylic acid?
The IUPAC name of 3-[4-fluoro-2-[(4-methylcyclohexyl)-[(3-methyl-1,2-oxazole-4-carbonyl)amino]methyl]-1H-benzimidazol-5-yl]morpholine-4-carboxylic acid (CID 155315273) is 3-[4-fluoro-2-[(4-methylcyclohexyl)-[(3-methyl-1,2-oxazole-4-carbonyl)amino]methyl]-1H-benzimidazol-5-yl]morpholine-4-carboxylic acid.
What is the SMILES notation for 3-[4-fluoro-2-[(4-methylcyclohexyl)-[(3-methyl-1,2-oxazole-4-carbonyl)amino]methyl]-1H-benzimidazol-5-yl]morpholine-4-carboxylic acid?
The canonical SMILES for 3-[4-fluoro-2-[(4-methylcyclohexyl)-[(3-methyl-1,2-oxazole-4-carbonyl)amino]methyl]-1H-benzimidazol-5-yl]morpholine-4-carboxylic acid is Cc1nocc1C(=O)NC(c1nc2c(F)c(C3COCCN3C(=O)O)ccc2[nH]1)C1CCC(C)CC1.
What is the InChIKey of 3-[4-fluoro-2-[(4-methylcyclohexyl)-[(3-methyl-1,2-oxazole-4-carbonyl)amino]methyl]-1H-benzimidazol-5-yl]morpholine-4-carboxylic acid?
The InChIKey is JJIGDWSNWBHJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O5/c1-13-3-5-15(6-4-13)21(29-24(32)17-11-36-30-14(17)2)23-27-18-8-7-16(20(26)22(18)28-23)19-12-35-10-9-31(19)25(33)34/h7-8,11,13,15,19,21H,3-6,9-10,12H2,1-2H3,(H,27,28)(H,29,32)(H,33,34).
What are the key properties of 3-[4-fluoro-2-[(4-methylcyclohexyl)-[(3-methyl-1,2-oxazole-4-carbonyl)amino]methyl]-1H-benzimidazol-5-yl]morpholine-4-carboxylic acid?
3-[4-fluoro-2-[(4-methylcyclohexyl)-[(3-methyl-1,2-oxazole-4-carbonyl)amino]methyl]-1H-benzimidazol-5-yl]morpholine-4-carboxylic acid has a molecular weight of 499.54 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-[(4-methylcyclohexyl)-[(3-methyl-1,2-oxazole-4-carbonyl)amino]methyl]-1H-benzimidazol-5-yl]morpholine-4-carboxylic acid is sourced from PubChem (CID 155315273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).