3-[4-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]phenyl]propanoic acid

C23H23F2N5O4 — CID 126498955

IUPAC3-[4-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(N(C(=O)n2nnn(-c3c(F)cccc3F)c2=O)C2CCCCC2)cc1
InChIInChI=1S/C23H23F2N5O4/c24-18-7-4-8-19(25)21(18)29-23(34)30(27-26-29)22(33)28(16-5-2-1-3-6-16)17-12-9-15(10-13-17)11-14-20(31)32/h4,7-10,12-13,16H,1-3,5-6,11,14H2,(H,31,32)
InChIKeyLEUHFSRIVZMADX-UHFFFAOYSA-N
MW471.46 g/mol
LogP3.53
Rot. Bonds6

About 3-[4-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]phenyl]propanoic acid

3-[4-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]phenyl]propanoic acid (PubChem CID 126498955) has the molecular formula C23H23F2N5O4 and a molecular weight of 471.46 g/mol. Its IUPAC name is 3-[4-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]phenyl]propanoic acid
PubChem CID126498955
Molecular FormulaC23H23F2N5O4
Molecular Weight471.46 g/mol
Exact Mass471.17
IUPAC Name3-[4-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(N(C(=O)n2nnn(-c3c(F)cccc3F)c2=O)C2CCCCC2)cc1
InChIInChI=1S/C23H23F2N5O4/c24-18-7-4-8-19(25)21(18)29-23(34)30(27-26-29)22(33)28(16-5-2-1-3-6-16)17-12-9-15(10-13-17)11-14-20(31)32/h4,7-10,12-13,16H,1-3,5-6,11,14H2,(H,31,32)
InChIKeyLEUHFSRIVZMADX-UHFFFAOYSA-N
XLogP3.53
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amidotetrazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]phenyl]propanoic acid (CID 126498955) is 3-[4-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]phenyl]propanoic acid is O=C(O)CCc1ccc(N(C(=O)n2nnn(-c3c(F)cccc3F)c2=O)C2CCCCC2)cc1.
What is the InChIKey of 3-[4-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]phenyl]propanoic acid?
The InChIKey is LEUHFSRIVZMADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O4/c24-18-7-4-8-19(25)21(18)29-23(34)30(27-26-29)22(33)28(16-5-2-1-3-6-16)17-12-9-15(10-13-17)11-14-20(31)32/h4,7-10,12-13,16H,1-3,5-6,11,14H2,(H,31,32).
What are the key properties of 3-[4-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]phenyl]propanoic acid?
3-[4-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]phenyl]propanoic acid has a molecular weight of 471.46 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 126498955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).