4-[27-benzyl-16-[4-(trifluoromethoxy)phenyl]-17-oxa-27-azaoctacyclo[21.3.1.17,10.05,26.06,11.012,25.013,18.019,24]octacosa-1,3,5(26),12(25),13(18),14,19(24),20,22-nonaen-16-yl]-N,N-dimethylaniline

C48H39F3N2O2 — CID 20771301

IUPAC4-[27-benzyl-16-[4-(trifluoromethoxy)phenyl]-17-oxa-27-azaoctacyclo[21.3.1.17,10.05,26.06,11.012,25.013,18.019,24]octacosa-1,3,5(26),12(25),13(18),14,19(24),20,22-nonaen-16-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2(c3ccc(OC(F)(F)F)cc3)C=Cc3c4c5c6c(cccc6c3O2)N(Cc2ccccc2)c2cccc(c2-5)C2C3CCC(C3)C42)cc1
InChIInChI=1S/C48H39F3N2O2/c1-52(2)33-20-16-31(17-21-33)47(32-18-22-34(23-19-32)54-48(49,50)51)25-24-37-44-41-30-15-14-29(26-30)40(41)35-10-6-12-38-42(35)45(44)43-36(46(37)55-47)11-7-13-39(43)53(38)27-28-8-4-3-5-9-28/h3-13,16-25,29-30,40-41H,14-15,26-27H2,1-2H3
InChIKeyBPVSGZFVLOJDID-UHFFFAOYSA-N
MW732.85 g/mol
LogP12.08
Rot. Bonds6

About 4-[27-benzyl-16-[4-(trifluoromethoxy)phenyl]-17-oxa-27-azaoctacyclo[21.3.1.17,10.05,26.06,11.012,25.013,18.019,24]octacosa-1,3,5(26),12(25),13(18),14,19(24),20,22-nonaen-16-yl]-N,N-dimethylaniline

4-[27-benzyl-16-[4-(trifluoromethoxy)phenyl]-17-oxa-27-azaoctacyclo[21.3.1.17,10.05,26.06,11.012,25.013,18.019,24]octacosa-1,3,5(26),12(25),13(18),14,19(24),20,22-nonaen-16-yl]-N,N-dimethylaniline (PubChem CID 20771301) has the molecular formula C48H39F3N2O2 and a molecular weight of 732.85 g/mol. Its IUPAC name is 4-[27-benzyl-16-[4-(trifluoromethoxy)phenyl]-17-oxa-27-azaoctacyclo[21.3.1.17,10.05,26.06,11.012,25.013,18.019,24]octacosa-1,3,5(26),12(25),13(18),14,19(24),20,22-nonaen-16-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[27-benzyl-16-[4-(trifluoromethoxy)phenyl]-17-oxa-27-azaoctacyclo[21.3.1.17,10.05,26.06,11.012,25.013,18.019,24]octacosa-1,3,5(26),12(25),13(18),14,19(24),20,22-nonaen-16-yl]-N,N-dimethylaniline
PubChem CID20771301
Molecular FormulaC48H39F3N2O2
Molecular Weight732.85 g/mol
Exact Mass732.30
IUPAC Name4-[27-benzyl-16-[4-(trifluoromethoxy)phenyl]-17-oxa-27-azaoctacyclo[21.3.1.17,10.05,26.06,11.012,25.013,18.019,24]octacosa-1,3,5(26),12(25),13(18),14,19(24),20,22-nonaen-16-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2(c3ccc(OC(F)(F)F)cc3)C=Cc3c4c5c6c(cccc6c3O2)N(Cc2ccccc2)c2cccc(c2-5)C2C3CCC(C3)C42)cc1
InChIInChI=1S/C48H39F3N2O2/c1-52(2)33-20-16-31(17-21-33)47(32-18-22-34(23-19-32)54-48(49,50)51)25-24-37-44-41-30-15-14-29(26-30)40(41)35-10-6-12-38-42(35)45(44)43-36(46(37)55-47)11-7-13-39(43)53(38)27-28-8-4-3-5-9-28/h3-13,16-25,29-30,40-41H,14-15,26-27H2,1-2H3
InChIKeyBPVSGZFVLOJDID-UHFFFAOYSA-N
XLogP12.08
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.85
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 4-[27-benzyl-16-[4-(trifluoromethoxy)phenyl]-17-oxa-27-azaoctacyclo[21.3.1.17,10.05,26.06,11.012,25.013,18.019,24]octacosa-1,3,5(26),12(25),13(18),14,19(24),20,22-nonaen-16-yl]-N,N-dimethylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[27-benzyl-16-[4-(trifluoromethoxy)phenyl]-17-oxa-27-azaoctacyclo[21.3.1.17,10.05,26.06,11.012,25.013,18.019,24]octacosa-1,3,5(26),12(25),13(18),14,19(24),20,22-nonaen-16-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[27-benzyl-16-[4-(trifluoromethoxy)phenyl]-17-oxa-27-azaoctacyclo[21.3.1.17,10.05,26.06,11.012,25.013,18.019,24]octacosa-1,3,5(26),12(25),13(18),14,19(24),20,22-nonaen-16-yl]-N,N-dimethylaniline (CID 20771301) is 4-[27-benzyl-16-[4-(trifluoromethoxy)phenyl]-17-oxa-27-azaoctacyclo[21.3.1.17,10.05,26.06,11.012,25.013,18.019,24]octacosa-1,3,5(26),12(25),13(18),14,19(24),20,22-nonaen-16-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[27-benzyl-16-[4-(trifluoromethoxy)phenyl]-17-oxa-27-azaoctacyclo[21.3.1.17,10.05,26.06,11.012,25.013,18.019,24]octacosa-1,3,5(26),12(25),13(18),14,19(24),20,22-nonaen-16-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[27-benzyl-16-[4-(trifluoromethoxy)phenyl]-17-oxa-27-azaoctacyclo[21.3.1.17,10.05,26.06,11.012,25.013,18.019,24]octacosa-1,3,5(26),12(25),13(18),14,19(24),20,22-nonaen-16-yl]-N,N-dimethylaniline is CN(C)c1ccc(C2(c3ccc(OC(F)(F)F)cc3)C=Cc3c4c5c6c(cccc6c3O2)N(Cc2ccccc2)c2cccc(c2-5)C2C3CCC(C3)C42)cc1.
What is the InChIKey of 4-[27-benzyl-16-[4-(trifluoromethoxy)phenyl]-17-oxa-27-azaoctacyclo[21.3.1.17,10.05,26.06,11.012,25.013,18.019,24]octacosa-1,3,5(26),12(25),13(18),14,19(24),20,22-nonaen-16-yl]-N,N-dimethylaniline?
The InChIKey is BPVSGZFVLOJDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39F3N2O2/c1-52(2)33-20-16-31(17-21-33)47(32-18-22-34(23-19-32)54-48(49,50)51)25-24-37-44-41-30-15-14-29(26-30)40(41)35-10-6-12-38-42(35)45(44)43-36(46(37)55-47)11-7-13-39(43)53(38)27-28-8-4-3-5-9-28/h3-13,16-25,29-30,40-41H,14-15,26-27H2,1-2H3.
What are the key properties of 4-[27-benzyl-16-[4-(trifluoromethoxy)phenyl]-17-oxa-27-azaoctacyclo[21.3.1.17,10.05,26.06,11.012,25.013,18.019,24]octacosa-1,3,5(26),12(25),13(18),14,19(24),20,22-nonaen-16-yl]-N,N-dimethylaniline?
4-[27-benzyl-16-[4-(trifluoromethoxy)phenyl]-17-oxa-27-azaoctacyclo[21.3.1.17,10.05,26.06,11.012,25.013,18.019,24]octacosa-1,3,5(26),12(25),13(18),14,19(24),20,22-nonaen-16-yl]-N,N-dimethylaniline has a molecular weight of 732.85 g/mol, XLogP of 12.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[27-benzyl-16-[4-(trifluoromethoxy)phenyl]-17-oxa-27-azaoctacyclo[21.3.1.17,10.05,26.06,11.012,25.013,18.019,24]octacosa-1,3,5(26),12(25),13(18),14,19(24),20,22-nonaen-16-yl]-N,N-dimethylaniline is sourced from PubChem (CID 20771301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).