5-[methyl-[3-[3-propoxy-2-propyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]propyl]amino]-4-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbonitrile

C28H32F6N2O3 — CID 143505359

IUPAC5-[methyl-[3-[3-propoxy-2-propyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]propyl]amino]-4-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbonitrile
SMILESC=C(c1ccc(OCCCN(C)C2=C(OC(F)(F)F)CC=C(C#N)C=C2)c(CCC)c1OCCC)C(F)(F)F
InChIInChI=1S/C28H32F6N2O3/c1-5-8-22-24(14-11-21(19(3)27(29,30)31)26(22)38-16-6-2)37-17-7-15-36(4)23-12-9-20(18-35)10-13-25(23)39-28(32,33)34/h9-12,14H,3,5-8,13,15-17H2,1-2,4H3
InChIKeyKHBGDIVJZPZGSW-UHFFFAOYSA-N
MW558.56 g/mol
LogP7.86
Rot. Bonds13

About 5-[methyl-[3-[3-propoxy-2-propyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]propyl]amino]-4-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbonitrile

5-[methyl-[3-[3-propoxy-2-propyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]propyl]amino]-4-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbonitrile (PubChem CID 143505359) has the molecular formula C28H32F6N2O3 and a molecular weight of 558.56 g/mol. Its IUPAC name is 5-[methyl-[3-[3-propoxy-2-propyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]propyl]amino]-4-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbonitrile.

Molecular Properties

Compound Name5-[methyl-[3-[3-propoxy-2-propyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]propyl]amino]-4-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbonitrile
PubChem CID143505359
Molecular FormulaC28H32F6N2O3
Molecular Weight558.56 g/mol
Exact Mass558.23
IUPAC Name5-[methyl-[3-[3-propoxy-2-propyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]propyl]amino]-4-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbonitrile
SMILESC=C(c1ccc(OCCCN(C)C2=C(OC(F)(F)F)CC=C(C#N)C=C2)c(CCC)c1OCCC)C(F)(F)F
InChIInChI=1S/C28H32F6N2O3/c1-5-8-22-24(14-11-21(19(3)27(29,30)31)26(22)38-16-6-2)37-17-7-15-36(4)23-12-9-20(18-35)10-13-25(23)39-28(32,33)34/h9-12,14H,3,5-8,13,15-17H2,1-2,4H3
InChIKeyKHBGDIVJZPZGSW-UHFFFAOYSA-N
XLogP7.86
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.56
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[methyl-[3-[3-propoxy-2-propyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]propyl]amino]-4-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbonitrile with MolForge

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Related Compounds

3-[3-[[5-(hydroxymethyl)pyrimidin-2-yl]-methylamino]propoxy]-2-propyl-6-(2,2,2-trifluoroethanimidoyl)phenol
CID 162583331
2-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]pyrimidine-5-carboxylic acid
CID 143505309
2-[6-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]-3-pyridinyl]acetic acid
CID 143505333
methyl 4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate
CID 143505377
ethyl 2-bromo-4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate
CID 143505405
4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-2-(trifluoromethyl)benzonitrile
CID 89343816
1-butoxy-2-(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 162347252
1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone
CID 19876974
5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine
CID 58688768
5-chloro-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]cyclohexa-2,4-diene-1-carboxylic acid
CID 162583348
ethyl 4-[6-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoate
CID 139635880
5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-2,1-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylic acid
CID 69405284

Frequently Asked Questions

What is the IUPAC name of 5-[methyl-[3-[3-propoxy-2-propyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]propyl]amino]-4-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbonitrile?
The IUPAC name of 5-[methyl-[3-[3-propoxy-2-propyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]propyl]amino]-4-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbonitrile (CID 143505359) is 5-[methyl-[3-[3-propoxy-2-propyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]propyl]amino]-4-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbonitrile.
What is the SMILES notation for 5-[methyl-[3-[3-propoxy-2-propyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]propyl]amino]-4-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbonitrile?
The canonical SMILES for 5-[methyl-[3-[3-propoxy-2-propyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]propyl]amino]-4-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbonitrile is C=C(c1ccc(OCCCN(C)C2=C(OC(F)(F)F)CC=C(C#N)C=C2)c(CCC)c1OCCC)C(F)(F)F.
What is the InChIKey of 5-[methyl-[3-[3-propoxy-2-propyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]propyl]amino]-4-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbonitrile?
The InChIKey is KHBGDIVJZPZGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F6N2O3/c1-5-8-22-24(14-11-21(19(3)27(29,30)31)26(22)38-16-6-2)37-17-7-15-36(4)23-12-9-20(18-35)10-13-25(23)39-28(32,33)34/h9-12,14H,3,5-8,13,15-17H2,1-2,4H3.
What are the key properties of 5-[methyl-[3-[3-propoxy-2-propyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]propyl]amino]-4-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbonitrile?
5-[methyl-[3-[3-propoxy-2-propyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]propyl]amino]-4-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbonitrile has a molecular weight of 558.56 g/mol, XLogP of 7.86, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-[3-[3-propoxy-2-propyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]propyl]amino]-4-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbonitrile is sourced from PubChem (CID 143505359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).