N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide

C52H52ClF6NO8 — CID 3384755

IUPACN-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESCOc1ccc(CC(=O)N(Cc2ccc(OC(F)(F)F)cc2)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)CC(O)CCC(C)=CCCC32C)cc1OC
InChIInChI=1S/C52H52ClF6NO8/c1-31-6-5-22-49(2)41(38-16-10-33(24-36(61)13-7-31)25-39(38)48(63)45-20-19-43(67-45)40-28-35(51(54,55)56)12-17-42(40)53)21-23-50(49,64)30-60(29-32-8-14-37(15-9-32)68-52(57,58)59)47(62)27-34-11-18-44(65-3)46(26-34)66-4/h6,8-12,14-20,25-26,28,36,41,61,64H,5,7,13,21-24,27,29-30H2,1-4H3
InChIKeyAMROZXFNKMMVNC-UHFFFAOYSA-N
MW968.43 g/mol
LogP12.08
Rot. Bonds12

About N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide

N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide (PubChem CID 3384755) has the molecular formula C52H52ClF6NO8 and a molecular weight of 968.43 g/mol. Its IUPAC name is N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
PubChem CID3384755
Molecular FormulaC52H52ClF6NO8
Molecular Weight968.43 g/mol
Exact Mass967.33
IUPAC NameN-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESCOc1ccc(CC(=O)N(Cc2ccc(OC(F)(F)F)cc2)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)CC(O)CCC(C)=CCCC32C)cc1OC
InChIInChI=1S/C52H52ClF6NO8/c1-31-6-5-22-49(2)41(38-16-10-33(24-36(61)13-7-31)25-39(38)48(63)45-20-19-43(67-45)40-28-35(51(54,55)56)12-17-42(40)53)21-23-50(49,64)30-60(29-32-8-14-37(15-9-32)68-52(57,58)59)47(62)27-34-11-18-44(65-3)46(26-34)66-4/h6,8-12,14-20,25-26,28,36,41,61,64H,5,7,13,21-24,27,29-30H2,1-4H3
InChIKeyAMROZXFNKMMVNC-UHFFFAOYSA-N
XLogP12.08
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.43
LogP ≤ 512.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?
The IUPAC name of N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide (CID 3384755) is N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?
The canonical SMILES for N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide is COc1ccc(CC(=O)N(Cc2ccc(OC(F)(F)F)cc2)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)CC(O)CCC(C)=CCCC32C)cc1OC.
What is the InChIKey of N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?
The InChIKey is AMROZXFNKMMVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52ClF6NO8/c1-31-6-5-22-49(2)41(38-16-10-33(24-36(61)13-7-31)25-39(38)48(63)45-20-19-43(67-45)40-28-35(51(54,55)56)12-17-42(40)53)21-23-50(49,64)30-60(29-32-8-14-37(15-9-32)68-52(57,58)59)47(62)27-34-11-18-44(65-3)46(26-34)66-4/h6,8-12,14-20,25-26,28,36,41,61,64H,5,7,13,21-24,27,29-30H2,1-4H3.
What are the key properties of N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?
N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide has a molecular weight of 968.43 g/mol, XLogP of 12.08, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 3384755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).