3-[[4-ethoxy-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,3-oxazole-2-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid

C30H26F3N7O5 — CID 50903129

IUPAC3-[[4-ethoxy-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,3-oxazole-2-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
SMILESCCOc1nc(C(=O)NC(CC(=O)O)Cc2ccccc2C(F)(F)F)oc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
InChIInChI=1S/C30H26F3N7O5/c1-2-44-28-24(13-17-11-12-23(34-16-17)20-8-4-5-9-21(20)26-37-39-40-38-26)45-29(36-28)27(43)35-19(15-25(41)42)14-18-7-3-6-10-22(18)30(31,32)33/h3-12,16,19H,2,13-15H2,1H3,(H,35,43)(H,41,42)(H,37,38,39,40)
InChIKeyJGAQSZKBLIEFKZ-UHFFFAOYSA-N
MW621.58 g/mol
LogP4.74
Rot. Bonds12

About 3-[[4-ethoxy-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,3-oxazole-2-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid

3-[[4-ethoxy-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,3-oxazole-2-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 50903129) has the molecular formula C30H26F3N7O5 and a molecular weight of 621.58 g/mol. Its IUPAC name is 3-[[4-ethoxy-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,3-oxazole-2-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[[4-ethoxy-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,3-oxazole-2-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
PubChem CID50903129
Molecular FormulaC30H26F3N7O5
Molecular Weight621.58 g/mol
Exact Mass621.19
IUPAC Name3-[[4-ethoxy-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,3-oxazole-2-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
SMILESCCOc1nc(C(=O)NC(CC(=O)O)Cc2ccccc2C(F)(F)F)oc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
InChIInChI=1S/C30H26F3N7O5/c1-2-44-28-24(13-17-11-12-23(34-16-17)20-8-4-5-9-21(20)26-37-39-40-38-26)45-29(36-28)27(43)35-19(15-25(41)42)14-18-7-3-6-10-22(18)30(31,32)33/h3-12,16,19H,2,13-15H2,1H3,(H,35,43)(H,41,42)(H,37,38,39,40)
InChIKeyJGAQSZKBLIEFKZ-UHFFFAOYSA-N
XLogP4.74
TPSA169.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.58
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[4-ethoxy-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,3-oxazole-2-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-ethoxy-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,3-oxazole-2-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 3-[[4-ethoxy-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,3-oxazole-2-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid (CID 50903129) is 3-[[4-ethoxy-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,3-oxazole-2-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 3-[[4-ethoxy-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,3-oxazole-2-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 3-[[4-ethoxy-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,3-oxazole-2-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid is CCOc1nc(C(=O)NC(CC(=O)O)Cc2ccccc2C(F)(F)F)oc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1.
What is the InChIKey of 3-[[4-ethoxy-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,3-oxazole-2-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is JGAQSZKBLIEFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N7O5/c1-2-44-28-24(13-17-11-12-23(34-16-17)20-8-4-5-9-21(20)26-37-39-40-38-26)45-29(36-28)27(43)35-19(15-25(41)42)14-18-7-3-6-10-22(18)30(31,32)33/h3-12,16,19H,2,13-15H2,1H3,(H,35,43)(H,41,42)(H,37,38,39,40).
What are the key properties of 3-[[4-ethoxy-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,3-oxazole-2-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid?
3-[[4-ethoxy-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,3-oxazole-2-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 621.58 g/mol, XLogP of 4.74, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-ethoxy-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1,3-oxazole-2-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 50903129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).