1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea

C41H47F5N2O5 — CID 3634483

IUPAC1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESCC(C)NC(=O)N(Cc1ccc(OC(F)(F)F)cc1)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(F)c(F)c3)CC(O)CCC5(C)C4CCC21C
InChIInChI=1S/C41H47F5N2O5/c1-24(2)47-35(51)48(22-25-5-8-28(9-6-25)53-41(44,45)46)23-39(52)16-13-33-37(39,4)15-12-32-36(3)14-11-27(49)20-38(36)17-18-40(32,33)29(21-38)34(50)26-7-10-30(42)31(43)19-26/h5-10,17-19,21,24,27,32-33,49,52H,11-16,20,22-23H2,1-4H3,(H,47,51)
InChIKeyBFBDYBMDIAUDKO-UHFFFAOYSA-N
MW742.83 g/mol
LogP8.26
Rot. Bonds8

About 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea

1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 3634483) has the molecular formula C41H47F5N2O5 and a molecular weight of 742.83 g/mol. Its IUPAC name is 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID3634483
Molecular FormulaC41H47F5N2O5
Molecular Weight742.83 g/mol
Exact Mass742.34
IUPAC Name1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESCC(C)NC(=O)N(Cc1ccc(OC(F)(F)F)cc1)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(F)c(F)c3)CC(O)CCC5(C)C4CCC21C
InChIInChI=1S/C41H47F5N2O5/c1-24(2)47-35(51)48(22-25-5-8-28(9-6-25)53-41(44,45)46)23-39(52)16-13-33-37(39,4)15-12-32-36(3)14-11-27(49)20-38(36)17-18-40(32,33)29(21-38)34(50)26-7-10-30(42)31(43)19-26/h5-10,17-19,21,24,27,32-33,49,52H,11-16,20,22-23H2,1-4H3,(H,47,51)
InChIKeyBFBDYBMDIAUDKO-UHFFFAOYSA-N
XLogP8.26
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.83
LogP ≤ 58.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (CID 3634483) is 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is CC(C)NC(=O)N(Cc1ccc(OC(F)(F)F)cc1)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(F)c(F)c3)CC(O)CCC5(C)C4CCC21C.
What is the InChIKey of 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is BFBDYBMDIAUDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F5N2O5/c1-24(2)47-35(51)48(22-25-5-8-28(9-6-25)53-41(44,45)46)23-39(52)16-13-33-37(39,4)15-12-32-36(3)14-11-27(49)20-38(36)17-18-40(32,33)29(21-38)34(50)26-7-10-30(42)31(43)19-26/h5-10,17-19,21,24,27,32-33,49,52H,11-16,20,22-23H2,1-4H3,(H,47,51).
What are the key properties of 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 742.83 g/mol, XLogP of 8.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 3634483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).