2-[5-amino-6-[5-[2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1,1,1-trifluorohexan-2-yl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)-2-pyridinyl]acetic acid

C30H33F6N5O4 — CID 169137445

IUPAC2-[5-amino-6-[5-[2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1,1,1-trifluorohexan-2-yl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)-2-pyridinyl]acetic acid
SMILESC=C/C=C(\C=C)CNCCCCC(OCC1=CCCC=C1)(c1nnc(-c2nc(CC(=O)O)c(C(F)(F)F)cc2N)o1)C(F)(F)F
InChIInChI=1S/C30H33F6N5O4/c1-3-10-19(4-2)17-38-14-9-8-13-28(30(34,35)36,44-18-20-11-6-5-7-12-20)27-41-40-26(45-27)25-22(37)15-21(29(31,32)33)23(39-25)16-24(42)43/h3-4,6,10-12,15,38H,1-2,5,7-9,13-14,16-18,37H2,(H,42,43)/b19-10+
InChIKeyHSIIXYQUWXQCRH-VXLYETTFSA-N
MW641.61 g/mol
LogP6.47
Rot. Bonds16

About 2-[5-amino-6-[5-[2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1,1,1-trifluorohexan-2-yl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)-2-pyridinyl]acetic acid

2-[5-amino-6-[5-[2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1,1,1-trifluorohexan-2-yl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)-2-pyridinyl]acetic acid (PubChem CID 169137445) has the molecular formula C30H33F6N5O4 and a molecular weight of 641.61 g/mol. Its IUPAC name is 2-[5-amino-6-[5-[2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1,1,1-trifluorohexan-2-yl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-amino-6-[5-[2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1,1,1-trifluorohexan-2-yl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)-2-pyridinyl]acetic acid
PubChem CID169137445
Molecular FormulaC30H33F6N5O4
Molecular Weight641.61 g/mol
Exact Mass641.24
IUPAC Name2-[5-amino-6-[5-[2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1,1,1-trifluorohexan-2-yl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)-2-pyridinyl]acetic acid
SMILESC=C/C=C(\C=C)CNCCCCC(OCC1=CCCC=C1)(c1nnc(-c2nc(CC(=O)O)c(C(F)(F)F)cc2N)o1)C(F)(F)F
InChIInChI=1S/C30H33F6N5O4/c1-3-10-19(4-2)17-38-14-9-8-13-28(30(34,35)36,44-18-20-11-6-5-7-12-20)27-41-40-26(45-27)25-22(37)15-21(29(31,32)33)23(39-25)16-24(42)43/h3-4,6,10-12,15,38H,1-2,5,7-9,13-14,16-18,37H2,(H,42,43)/b19-10+
InChIKeyHSIIXYQUWXQCRH-VXLYETTFSA-N
XLogP6.47
TPSA136.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.61
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-amino-6-[5-[2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1,1,1-trifluorohexan-2-yl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)-2-pyridinyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-6-[5-[2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1,1,1-trifluorohexan-2-yl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)-2-pyridinyl]acetic acid?
The IUPAC name of 2-[5-amino-6-[5-[2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1,1,1-trifluorohexan-2-yl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)-2-pyridinyl]acetic acid (CID 169137445) is 2-[5-amino-6-[5-[2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1,1,1-trifluorohexan-2-yl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-amino-6-[5-[2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1,1,1-trifluorohexan-2-yl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-amino-6-[5-[2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1,1,1-trifluorohexan-2-yl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)-2-pyridinyl]acetic acid is C=C/C=C(\C=C)CNCCCCC(OCC1=CCCC=C1)(c1nnc(-c2nc(CC(=O)O)c(C(F)(F)F)cc2N)o1)C(F)(F)F.
What is the InChIKey of 2-[5-amino-6-[5-[2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1,1,1-trifluorohexan-2-yl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)-2-pyridinyl]acetic acid?
The InChIKey is HSIIXYQUWXQCRH-VXLYETTFSA-N. The full InChI is InChI=1S/C30H33F6N5O4/c1-3-10-19(4-2)17-38-14-9-8-13-28(30(34,35)36,44-18-20-11-6-5-7-12-20)27-41-40-26(45-27)25-22(37)15-21(29(31,32)33)23(39-25)16-24(42)43/h3-4,6,10-12,15,38H,1-2,5,7-9,13-14,16-18,37H2,(H,42,43)/b19-10+.
What are the key properties of 2-[5-amino-6-[5-[2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1,1,1-trifluorohexan-2-yl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)-2-pyridinyl]acetic acid?
2-[5-amino-6-[5-[2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1,1,1-trifluorohexan-2-yl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)-2-pyridinyl]acetic acid has a molecular weight of 641.61 g/mol, XLogP of 6.47, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-6-[5-[2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1,1,1-trifluorohexan-2-yl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)-2-pyridinyl]acetic acid is sourced from PubChem (CID 169137445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).