3-[1-[[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]piperidin-4-yl]-1H-benzimidazol-2-one

C46H49ClF3N3O5 — CID 4608689

IUPAC3-[1-[[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]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC1=CCCC2(C)C(CCC2(O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c2ccc(cc2C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)CC(O)CC1
InChIInChI=1S/C46H49ClF3N3O5/c1-28-6-5-20-44(2)36(17-21-45(44,57)27-52-22-18-31(19-23-52)53-39-8-4-3-7-38(39)51-43(53)56)33-13-10-29(24-32(54)12-9-28)25-34(33)42(55)41-16-15-40(58-41)35-26-30(46(48,49)50)11-14-37(35)47/h3-4,6-8,10-11,13-16,25-26,31-32,36,54,57H,5,9,12,17-24,27H2,1-2H3,(H,51,56)
InChIKeyBJGRGDRBKXGHAY-UHFFFAOYSA-N
MW816.36 g/mol
LogP9.87
Rot. Bonds6

About 3-[1-[[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]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[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]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 4608689) has the molecular formula C46H49ClF3N3O5 and a molecular weight of 816.36 g/mol. Its IUPAC name is 3-[1-[[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]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[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]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID4608689
Molecular FormulaC46H49ClF3N3O5
Molecular Weight816.36 g/mol
Exact Mass815.33
IUPAC Name3-[1-[[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]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC1=CCCC2(C)C(CCC2(O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c2ccc(cc2C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)CC(O)CC1
InChIInChI=1S/C46H49ClF3N3O5/c1-28-6-5-20-44(2)36(17-21-45(44,57)27-52-22-18-31(19-23-52)53-39-8-4-3-7-38(39)51-43(53)56)33-13-10-29(24-32(54)12-9-28)25-34(33)42(55)41-16-15-40(58-41)35-26-30(46(48,49)50)11-14-37(35)47/h3-4,6-8,10-11,13-16,25-26,31-32,36,54,57H,5,9,12,17-24,27H2,1-2H3,(H,51,56)
InChIKeyBJGRGDRBKXGHAY-UHFFFAOYSA-N
XLogP9.87
TPSA111.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.36
LogP ≤ 59.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[1-[[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]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[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]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[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]piperidin-4-yl]-1H-benzimidazol-2-one (CID 4608689) is 3-[1-[[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]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[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]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[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]piperidin-4-yl]-1H-benzimidazol-2-one is CC1=CCCC2(C)C(CCC2(O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c2ccc(cc2C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)CC(O)CC1.
What is the InChIKey of 3-[1-[[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]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is BJGRGDRBKXGHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49ClF3N3O5/c1-28-6-5-20-44(2)36(17-21-45(44,57)27-52-22-18-31(19-23-52)53-39-8-4-3-7-38(39)51-43(53)56)33-13-10-29(24-32(54)12-9-28)25-34(33)42(55)41-16-15-40(58-41)35-26-30(46(48,49)50)11-14-37(35)47/h3-4,6-8,10-11,13-16,25-26,31-32,36,54,57H,5,9,12,17-24,27H2,1-2H3,(H,51,56).
What are the key properties of 3-[1-[[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]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[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]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 816.36 g/mol, XLogP of 9.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[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]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 4608689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).