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

C44H50F2N2O4S — CID 3603176

IUPAC1-[[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
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)C(=O)NC(C)c2ccccc2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1
InChIInChI=1S/C44H50F2N2O4S/c1-29-9-7-21-43(3)38(36-17-14-31(25-34(49)16-13-29)26-37(36)41(50)33-15-18-39(45)40(46)27-33)19-22-44(43,52)28-48(23-20-35-12-8-24-53-35)42(51)47-30(2)32-10-5-4-6-11-32/h4-6,8-12,14-15,17-18,24,26-27,30,34,38,49,52H,7,13,16,19-23,25,28H2,1-3H3,(H,47,51)
InChIKeySVFVQECWAUDLGB-UHFFFAOYSA-N
MW740.96 g/mol
LogP9.31
Rot. Bonds9

About 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

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 (PubChem CID 3603176) has the molecular formula C44H50F2N2O4S and a molecular weight of 740.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID3603176
Molecular FormulaC44H50F2N2O4S
Molecular Weight740.96 g/mol
Exact Mass740.35
IUPAC Name1-[[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
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)C(=O)NC(C)c2ccccc2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1
InChIInChI=1S/C44H50F2N2O4S/c1-29-9-7-21-43(3)38(36-17-14-31(25-34(49)16-13-29)26-37(36)41(50)33-15-18-39(45)40(46)27-33)19-22-44(43,52)28-48(23-20-35-12-8-24-53-35)42(51)47-30(2)32-10-5-4-6-11-32/h4-6,8-12,14-15,17-18,24,26-27,30,34,38,49,52H,7,13,16,19-23,25,28H2,1-3H3,(H,47,51)
InChIKeySVFVQECWAUDLGB-UHFFFAOYSA-N
XLogP9.31
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.96
LogP ≤ 59.31
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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)-1-(2-thiophen-2-ylethyl)urea with MolForge

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Related Compounds

N-[4-[[2-(3-acetylthiophen-2-yl)-5-(2,2-dimethylpropyl)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11497578
N-[4-[[2-(5-acetylthiophen-2-yl)-5-(2,2-dimethylpropyl)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11504854
N-[4-[[5-(3-acetylthiophen-2-yl)-2-(2,2-dimethylpropyl)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11555696
N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-oxo-4-thiophen-2-ylbutanamide
CID 60053179
2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(5-methylthiophen-2-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
CID 90955367
2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(thiophen-2-ylmethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
CID 91079740
2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-thiophen-2-ylethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
CID 91179224
1-[[5,13-Dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea
CID 3255270
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-propan-2-yl-1-(2-thiophen-2-ylethyl)urea
CID 3263546
(5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
CID 3403707
(5-methyl-2-propan-2-ylcyclohexyl) N-[[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]-N-(2-thiophen-2-ylethyl)carbamate
CID 3413587
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)C(=O)NC(C)c2ccccc2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1.
What is the InChIKey of 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?
The InChIKey is SVFVQECWAUDLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50F2N2O4S/c1-29-9-7-21-43(3)38(36-17-14-31(25-34(49)16-13-29)26-37(36)41(50)33-15-18-39(45)40(46)27-33)19-22-44(43,52)28-48(23-20-35-12-8-24-53-35)42(51)47-30(2)32-10-5-4-6-11-32/h4-6,8-12,14-15,17-18,24,26-27,30,34,38,49,52H,7,13,16,19-23,25,28H2,1-3H3,(H,47,51).
What are the key properties of 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?
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 has a molecular weight of 740.96 g/mol, XLogP of 9.31, 9 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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)-1-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 3603176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).