methyl 3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoate;3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid

C57H50F12N4O6 — CID 87418498

IUPACmethyl 3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoate;3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid
SMILESCOC(=O)CCNC(=O)c1ccc(/C=C/C(CCC(F)(F)F)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.O=C(O)CCNC(=O)c1ccc(/C=C/C(CCC(F)(F)F)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C29H26F6N2O3.C28H24F6N2O3/c1-40-26(38)15-17-36-27(39)22-6-3-19(4-7-22)2-5-20(14-16-28(30,31)32)23-10-13-25(37-18-23)21-8-11-24(12-9-21)29(33,34)35;29-27(30,31)15-13-19(4-1-18-2-5-21(6-3-18)26(39)35-16-14-25(37)38)22-9-12-24(36-17-22)20-7-10-23(11-8-20)28(32,33)34/h2-13,18,20H,14-17H2,1H3,(H,36,39);1-12,17,19H,13-16H2,(H,35,39)(H,37,38)/b5-2+;4-1+
InChIKeyHQHXEDHBGJIQFJ-GPYVHPKVSA-N
MW1115.02 g/mol
LogP14.31
Rot. Bonds20

About methyl 3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoate;3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid

methyl 3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoate;3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid (PubChem CID 87418498) has the molecular formula C57H50F12N4O6 and a molecular weight of 1115.02 g/mol. Its IUPAC name is methyl 3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoate;3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Namemethyl 3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoate;3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid
PubChem CID87418498
Molecular FormulaC57H50F12N4O6
Molecular Weight1115.02 g/mol
Exact Mass1114.35
IUPAC Namemethyl 3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoate;3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid
SMILESCOC(=O)CCNC(=O)c1ccc(/C=C/C(CCC(F)(F)F)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.O=C(O)CCNC(=O)c1ccc(/C=C/C(CCC(F)(F)F)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C29H26F6N2O3.C28H24F6N2O3/c1-40-26(38)15-17-36-27(39)22-6-3-19(4-7-22)2-5-20(14-16-28(30,31)32)23-10-13-25(37-18-23)21-8-11-24(12-9-21)29(33,34)35;29-27(30,31)15-13-19(4-1-18-2-5-21(6-3-18)26(39)35-16-14-25(37)38)22-9-12-24(36-17-22)20-7-10-23(11-8-20)28(32,33)34/h2-13,18,20H,14-17H2,1H3,(H,36,39);1-12,17,19H,13-16H2,(H,35,39)(H,37,38)/b5-2+;4-1+
InChIKeyHQHXEDHBGJIQFJ-GPYVHPKVSA-N
XLogP14.31
TPSA147.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.02
LogP ≤ 514.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoate;3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoate;3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid?
The IUPAC name of methyl 3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoate;3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid (CID 87418498) is methyl 3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoate;3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for methyl 3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoate;3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid?
The canonical SMILES for methyl 3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoate;3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid is COC(=O)CCNC(=O)c1ccc(/C=C/C(CCC(F)(F)F)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.O=C(O)CCNC(=O)c1ccc(/C=C/C(CCC(F)(F)F)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.
What is the InChIKey of methyl 3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoate;3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid?
The InChIKey is HQHXEDHBGJIQFJ-GPYVHPKVSA-N. The full InChI is InChI=1S/C29H26F6N2O3.C28H24F6N2O3/c1-40-26(38)15-17-36-27(39)22-6-3-19(4-7-22)2-5-20(14-16-28(30,31)32)23-10-13-25(37-18-23)21-8-11-24(12-9-21)29(33,34)35;29-27(30,31)15-13-19(4-1-18-2-5-21(6-3-18)26(39)35-16-14-25(37)38)22-9-12-24(36-17-22)20-7-10-23(11-8-20)28(32,33)34/h2-13,18,20H,14-17H2,1H3,(H,36,39);1-12,17,19H,13-16H2,(H,35,39)(H,37,38)/b5-2+;4-1+.
What are the key properties of methyl 3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoate;3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid?
methyl 3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoate;3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid has a molecular weight of 1115.02 g/mol, XLogP of 14.31, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoate;3-[[4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 87418498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).