4-[N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaen-8-yl]-4-(trifluoromethyl)anilino]benzonitrile

C54H28F6N4O2 — CID 155359490

IUPAC4-[N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaen-8-yl]-4-(trifluoromethyl)anilino]benzonitrile
SMILESN#Cc1ccc(N(c2ccc(C(F)(F)F)cc2)c2ccc3c(ccc4c5ccc6c7ccc8cc(N(c9ccc(C#N)cc9)c9ccc(C(F)(F)F)cc9)ccc8c7oc6c5oc34)c2)cc1
InChIInChI=1S/C54H28F6N4O2/c55-53(56,57)35-7-15-39(16-8-35)63(37-11-1-31(29-61)2-12-37)41-19-23-43-33(27-41)5-21-45-47-25-26-48-46-22-6-34-28-42(20-24-44(34)50(46)66-52(48)51(47)65-49(43)45)64(38-13-3-32(30-62)4-14-38)40-17-9-36(10-18-40)54(58,59)60/h1-28H
InChIKeyHXORWXOYBGYWTK-UHFFFAOYSA-N
MW878.83 g/mol
LogP16.51
Rot. Bonds6

About 4-[N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaen-8-yl]-4-(trifluoromethyl)anilino]benzonitrile

4-[N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaen-8-yl]-4-(trifluoromethyl)anilino]benzonitrile (PubChem CID 155359490) has the molecular formula C54H28F6N4O2 and a molecular weight of 878.83 g/mol. Its IUPAC name is 4-[N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaen-8-yl]-4-(trifluoromethyl)anilino]benzonitrile.

Molecular Properties

Compound Name4-[N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaen-8-yl]-4-(trifluoromethyl)anilino]benzonitrile
PubChem CID155359490
Molecular FormulaC54H28F6N4O2
Molecular Weight878.83 g/mol
Exact Mass878.21
IUPAC Name4-[N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaen-8-yl]-4-(trifluoromethyl)anilino]benzonitrile
SMILESN#Cc1ccc(N(c2ccc(C(F)(F)F)cc2)c2ccc3c(ccc4c5ccc6c7ccc8cc(N(c9ccc(C#N)cc9)c9ccc(C(F)(F)F)cc9)ccc8c7oc6c5oc34)c2)cc1
InChIInChI=1S/C54H28F6N4O2/c55-53(56,57)35-7-15-39(16-8-35)63(37-11-1-31(29-61)2-12-37)41-19-23-43-33(27-41)5-21-45-47-25-26-48-46-22-6-34-28-42(20-24-44(34)50(46)66-52(48)51(47)65-49(43)45)64(38-13-3-32(30-62)4-14-38)40-17-9-36(10-18-40)54(58,59)60/h1-28H
InChIKeyHXORWXOYBGYWTK-UHFFFAOYSA-N
XLogP16.51
TPSA80.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.83
LogP ≤ 516.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaen-8-yl]-4-(trifluoromethyl)anilino]benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaen-8-yl]-4-(trifluoromethyl)anilino]benzonitrile?
The IUPAC name of 4-[N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaen-8-yl]-4-(trifluoromethyl)anilino]benzonitrile (CID 155359490) is 4-[N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaen-8-yl]-4-(trifluoromethyl)anilino]benzonitrile.
What is the SMILES notation for 4-[N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaen-8-yl]-4-(trifluoromethyl)anilino]benzonitrile?
The canonical SMILES for 4-[N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaen-8-yl]-4-(trifluoromethyl)anilino]benzonitrile is N#Cc1ccc(N(c2ccc(C(F)(F)F)cc2)c2ccc3c(ccc4c5ccc6c7ccc8cc(N(c9ccc(C#N)cc9)c9ccc(C(F)(F)F)cc9)ccc8c7oc6c5oc34)c2)cc1.
What is the InChIKey of 4-[N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaen-8-yl]-4-(trifluoromethyl)anilino]benzonitrile?
The InChIKey is HXORWXOYBGYWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28F6N4O2/c55-53(56,57)35-7-15-39(16-8-35)63(37-11-1-31(29-61)2-12-37)41-19-23-43-33(27-41)5-21-45-47-25-26-48-46-22-6-34-28-42(20-24-44(34)50(46)66-52(48)51(47)65-49(43)45)64(38-13-3-32(30-62)4-14-38)40-17-9-36(10-18-40)54(58,59)60/h1-28H.
What are the key properties of 4-[N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaen-8-yl]-4-(trifluoromethyl)anilino]benzonitrile?
4-[N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaen-8-yl]-4-(trifluoromethyl)anilino]benzonitrile has a molecular weight of 878.83 g/mol, XLogP of 16.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[23-(4-cyano-N-[4-(trifluoromethyl)phenyl]anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaen-8-yl]-4-(trifluoromethyl)anilino]benzonitrile is sourced from PubChem (CID 155359490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).