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-phenyl-1-(2-thiophen-2-ylethyl)urea

C42H46F2N2O4S — CID 4294413

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-phenyl-1-(2-thiophen-2-ylethyl)urea
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN(CCc1cccs1)C(=O)Nc1ccccc1
InChIInChI=1S/C42H46F2N2O4S/c1-38-16-12-29(47)24-40(38)19-20-42(31(25-40)36(48)27-10-11-32(43)33(44)23-27)34(38)13-17-39(2)35(42)14-18-41(39,50)26-46(21-15-30-9-6-22-51-30)37(49)45-28-7-4-3-5-8-28/h3-11,19-20,22-23,25,29,34-35,47,50H,12-18,21,24,26H2,1-2H3,(H,45,49)
InChIKeyURZSSPMISKTTLZ-UHFFFAOYSA-N
MW712.90 g/mol
LogP8.58
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-phenyl-1-(2-thiophen-2-ylethyl)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-phenyl-1-(2-thiophen-2-ylethyl)urea (PubChem CID 4294413) has the molecular formula C42H46F2N2O4S and a molecular weight of 712.90 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-phenyl-1-(2-thiophen-2-ylethyl)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-phenyl-1-(2-thiophen-2-ylethyl)urea
PubChem CID4294413
Molecular FormulaC42H46F2N2O4S
Molecular Weight712.90 g/mol
Exact Mass712.31
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-phenyl-1-(2-thiophen-2-ylethyl)urea
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN(CCc1cccs1)C(=O)Nc1ccccc1
InChIInChI=1S/C42H46F2N2O4S/c1-38-16-12-29(47)24-40(38)19-20-42(31(25-40)36(48)27-10-11-32(43)33(44)23-27)34(38)13-17-39(2)35(42)14-18-41(39,50)26-46(21-15-30-9-6-22-51-30)37(49)45-28-7-4-3-5-8-28/h3-11,19-20,22-23,25,29,34-35,47,50H,12-18,21,24,26H2,1-2H3,(H,45,49)
InChIKeyURZSSPMISKTTLZ-UHFFFAOYSA-N
XLogP8.58
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.90
LogP ≤ 58.58
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-phenyl-1-(2-thiophen-2-ylethyl)urea with MolForge

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Related Compounds

1-(1-Adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea
CID 3347635
[5-[[4-(4-Fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone
CID 3367614
1-[[5,13-Dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-(2-thiophen-2-ylethyl)urea
CID 3460898
1-[[5,13-Dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-propylurea
CID 3474823
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]-1-(3-methoxypropyl)-3-phenylurea
CID 3484054
1-[[5,13-Dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea
CID 3484056
1-(1-Adamantylmethyl)-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-phenylurea
CID 3581144
1-[[17-(3,4-Difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)-1-(2-thiophen-2-ylethyl)urea
CID 3603176
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-phenyl-1-propylurea
CID 4055844
1-[[5,13-Dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 4105995
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-(2-thiophen-2-ylethyl)urea
CID 4159271
1-[[17-[2-(2-Chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-(2-thiophen-2-ylethyl)urea
CID 4174714

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-phenyl-1-(2-thiophen-2-ylethyl)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-phenyl-1-(2-thiophen-2-ylethyl)urea (CID 4294413) 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-phenyl-1-(2-thiophen-2-ylethyl)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-phenyl-1-(2-thiophen-2-ylethyl)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-phenyl-1-(2-thiophen-2-ylethyl)urea is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN(CCc1cccs1)C(=O)Nc1ccccc1.
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-phenyl-1-(2-thiophen-2-ylethyl)urea?
The InChIKey is URZSSPMISKTTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F2N2O4S/c1-38-16-12-29(47)24-40(38)19-20-42(31(25-40)36(48)27-10-11-32(43)33(44)23-27)34(38)13-17-39(2)35(42)14-18-41(39,50)26-46(21-15-30-9-6-22-51-30)37(49)45-28-7-4-3-5-8-28/h3-11,19-20,22-23,25,29,34-35,47,50H,12-18,21,24,26H2,1-2H3,(H,45,49).
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-phenyl-1-(2-thiophen-2-ylethyl)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-phenyl-1-(2-thiophen-2-ylethyl)urea has a molecular weight of 712.90 g/mol, XLogP of 8.58, 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-phenyl-1-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 4294413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).