3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C46H49ClF3N3O5 — CID 6725193

IUPAC3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(-c6cc(C(F)(F)F)ccc6Cl)o4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C46H49ClF3N3O5/c1-41-16-11-29(54)24-43(41)19-20-45(31(25-43)39(55)36-10-9-35(58-36)30-23-27(46(48,49)50)7-8-32(30)47)37(41)12-17-42(2)38(45)13-18-44(42,57)26-52-21-14-28(15-22-52)53-34-6-4-3-5-33(34)51-40(53)56/h3-10,19-20,23,25,28-29,37-38,54,57H,11-18,21-22,24,26H2,1-2H3,(H,51,56)/t29?,37-,38-,41-,42+,43+,44-,45-/m1/s1
InChIKeyYLTFFOHYZSOAOV-YDOCYLCUSA-N
MW816.36 g/mol
LogP9.37
Rot. Bonds6

About 3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 6725193) has the molecular formula C46H49ClF3N3O5 and a molecular weight of 816.36 g/mol. Its IUPAC name is 3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID6725193
Molecular FormulaC46H49ClF3N3O5
Molecular Weight816.36 g/mol
Exact Mass815.33
IUPAC Name3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(-c6cc(C(F)(F)F)ccc6Cl)o4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C46H49ClF3N3O5/c1-41-16-11-29(54)24-43(41)19-20-45(31(25-43)39(55)36-10-9-35(58-36)30-23-27(46(48,49)50)7-8-32(30)47)37(41)12-17-42(2)38(45)13-18-44(42,57)26-52-21-14-28(15-22-52)53-34-6-4-3-5-33(34)51-40(53)56/h3-10,19-20,23,25,28-29,37-38,54,57H,11-18,21-22,24,26H2,1-2H3,(H,51,56)/t29?,37-,38-,41-,42+,43+,44-,45-/m1/s1
InChIKeyYLTFFOHYZSOAOV-YDOCYLCUSA-N
XLogP9.37
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 ≤ 59.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 6725193) is 3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(-c6cc(C(F)(F)F)ccc6Cl)o4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is YLTFFOHYZSOAOV-YDOCYLCUSA-N. The full InChI is InChI=1S/C46H49ClF3N3O5/c1-41-16-11-29(54)24-43(41)19-20-45(31(25-43)39(55)36-10-9-35(58-36)30-23-27(46(48,49)50)7-8-32(30)47)37(41)12-17-42(2)38(45)13-18-44(42,57)26-52-21-14-28(15-22-52)53-34-6-4-3-5-33(34)51-40(53)56/h3-10,19-20,23,25,28-29,37-38,54,57H,11-18,21-22,24,26H2,1-2H3,(H,51,56)/t29?,37-,38-,41-,42+,43+,44-,45-/m1/s1.
What are the key properties of 3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 816.36 g/mol, XLogP of 9.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 6725193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).