3-[[5-[1-[3,5-dimethyl-4-[(2E,6E)-6-(trifluoromethyl)octa-2,6-dien-3-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;ethane;2-methylbutane

C34H52F3NO4S — CID 143276210

IUPAC3-[[5-[1-[3,5-dimethyl-4-[(2E,6E)-6-(trifluoromethyl)octa-2,6-dien-3-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;ethane;2-methylbutane
SMILESC/C=C(\CC/C(=C\C)C(F)(F)F)C1C(C)=CC(OC(C)c2ccc(C(=O)NCCC(=O)O)s2)=CC1C.CC.CCC(C)C
InChIInChI=1S/C27H34F3NO4S.C5H12.C2H6/c1-6-19(8-9-20(7-2)27(28,29)30)25-16(3)14-21(15-17(25)4)35-18(5)22-10-11-23(36-22)26(34)31-13-12-24(32)33;1-4-5(2)3;1-2/h6-7,10-11,14-16,18,25H,8-9,12-13H2,1-5H3,(H,31,34)(H,32,33);5H,4H2,1-3H3;1-2H3/b19-6+,20-7+;;
InChIKeyIZXBIVKKHHBWKF-LSBNDSFNSA-N
MW627.85 g/mol
LogP10.44
Rot. Bonds12

About 3-[[5-[1-[3,5-dimethyl-4-[(2E,6E)-6-(trifluoromethyl)octa-2,6-dien-3-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;ethane;2-methylbutane

3-[[5-[1-[3,5-dimethyl-4-[(2E,6E)-6-(trifluoromethyl)octa-2,6-dien-3-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;ethane;2-methylbutane (PubChem CID 143276210) has the molecular formula C34H52F3NO4S and a molecular weight of 627.85 g/mol. Its IUPAC name is 3-[[5-[1-[3,5-dimethyl-4-[(2E,6E)-6-(trifluoromethyl)octa-2,6-dien-3-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;ethane;2-methylbutane.

Molecular Properties

Compound Name3-[[5-[1-[3,5-dimethyl-4-[(2E,6E)-6-(trifluoromethyl)octa-2,6-dien-3-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;ethane;2-methylbutane
PubChem CID143276210
Molecular FormulaC34H52F3NO4S
Molecular Weight627.85 g/mol
Exact Mass627.36
IUPAC Name3-[[5-[1-[3,5-dimethyl-4-[(2E,6E)-6-(trifluoromethyl)octa-2,6-dien-3-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;ethane;2-methylbutane
SMILESC/C=C(\CC/C(=C\C)C(F)(F)F)C1C(C)=CC(OC(C)c2ccc(C(=O)NCCC(=O)O)s2)=CC1C.CC.CCC(C)C
InChIInChI=1S/C27H34F3NO4S.C5H12.C2H6/c1-6-19(8-9-20(7-2)27(28,29)30)25-16(3)14-21(15-17(25)4)35-18(5)22-10-11-23(36-22)26(34)31-13-12-24(32)33;1-4-5(2)3;1-2/h6-7,10-11,14-16,18,25H,8-9,12-13H2,1-5H3,(H,31,34)(H,32,33);5H,4H2,1-3H3;1-2H3/b19-6+,20-7+;;
InChIKeyIZXBIVKKHHBWKF-LSBNDSFNSA-N
XLogP10.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.85
LogP ≤ 510.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[5-[1-[3,5-dimethyl-4-[(2E,6E)-6-(trifluoromethyl)octa-2,6-dien-3-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;ethane;2-methylbutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[5-[3-Methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid
CID 11605838
3-[[5-[2-Methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid
CID 11950012
3-[[5-[(1R)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid
CID 11950014
3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic Acid
CID 11950015
3-[[5-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid
CID 11950016
3-[[5-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid
CID 11950017
3-[[5-[4-Methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]thiophene-2-carbonyl]amino]propanoic acid
CID 11951603
Propan-2-yl 5-[2-[[3-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate
CID 67299912
Propan-2-yl 5-[2-[[3-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate
CID 67299930
Propan-2-yl 5-[2-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate
CID 67300028
3-[[5-[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid
CID 67484448
3-[[5-[(1R)-4-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]thiophene-2-carbonyl]amino]propanoic acid
CID 67484648

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[3,5-dimethyl-4-[(2E,6E)-6-(trifluoromethyl)octa-2,6-dien-3-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;ethane;2-methylbutane?
The IUPAC name of 3-[[5-[1-[3,5-dimethyl-4-[(2E,6E)-6-(trifluoromethyl)octa-2,6-dien-3-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;ethane;2-methylbutane (CID 143276210) is 3-[[5-[1-[3,5-dimethyl-4-[(2E,6E)-6-(trifluoromethyl)octa-2,6-dien-3-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;ethane;2-methylbutane.
What is the SMILES notation for 3-[[5-[1-[3,5-dimethyl-4-[(2E,6E)-6-(trifluoromethyl)octa-2,6-dien-3-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;ethane;2-methylbutane?
The canonical SMILES for 3-[[5-[1-[3,5-dimethyl-4-[(2E,6E)-6-(trifluoromethyl)octa-2,6-dien-3-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;ethane;2-methylbutane is C/C=C(\CC/C(=C\C)C(F)(F)F)C1C(C)=CC(OC(C)c2ccc(C(=O)NCCC(=O)O)s2)=CC1C.CC.CCC(C)C.
What is the InChIKey of 3-[[5-[1-[3,5-dimethyl-4-[(2E,6E)-6-(trifluoromethyl)octa-2,6-dien-3-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;ethane;2-methylbutane?
The InChIKey is IZXBIVKKHHBWKF-LSBNDSFNSA-N. The full InChI is InChI=1S/C27H34F3NO4S.C5H12.C2H6/c1-6-19(8-9-20(7-2)27(28,29)30)25-16(3)14-21(15-17(25)4)35-18(5)22-10-11-23(36-22)26(34)31-13-12-24(32)33;1-4-5(2)3;1-2/h6-7,10-11,14-16,18,25H,8-9,12-13H2,1-5H3,(H,31,34)(H,32,33);5H,4H2,1-3H3;1-2H3/b19-6+,20-7+;;.
What are the key properties of 3-[[5-[1-[3,5-dimethyl-4-[(2E,6E)-6-(trifluoromethyl)octa-2,6-dien-3-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;ethane;2-methylbutane?
3-[[5-[1-[3,5-dimethyl-4-[(2E,6E)-6-(trifluoromethyl)octa-2,6-dien-3-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;ethane;2-methylbutane has a molecular weight of 627.85 g/mol, XLogP of 10.44, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-[3,5-dimethyl-4-[(2E,6E)-6-(trifluoromethyl)octa-2,6-dien-3-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;ethane;2-methylbutane is sourced from PubChem (CID 143276210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).