1-[[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]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea

C51H51ClF6N2O6 — CID 3315161

IUPAC1-[[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]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESCC(NC(=O)N(Cc1ccc(OC(F)(F)F)cc1)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(-c6cc(C(F)(F)F)ccc6Cl)o3)CC(O)CCC5(C)C4CCC21C)c1ccccc1
InChIInChI=1S/C51H51ClF6N2O6/c1-30(32-7-5-4-6-8-32)59-44(63)60(28-31-9-12-35(13-10-31)66-51(56,57)58)29-48(64)22-19-42-46(48,3)21-18-41-45(2)20-17-34(61)26-47(45)23-24-49(41,42)37(27-47)43(62)40-16-15-39(65-40)36-25-33(50(53,54)55)11-14-38(36)52/h4-16,23-25,27,30,34,41-42,61,64H,17-22,26,28-29H2,1-3H3,(H,59,63)
InChIKeyPBXRHNUFLJSMJD-UHFFFAOYSA-N
MW937.42 g/mol
LogP12.26
Rot. Bonds10

About 1-[[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]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea

1-[[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]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 3315161) has the molecular formula C51H51ClF6N2O6 and a molecular weight of 937.42 g/mol. Its IUPAC name is 1-[[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]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[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]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID3315161
Molecular FormulaC51H51ClF6N2O6
Molecular Weight937.42 g/mol
Exact Mass936.33
IUPAC Name1-[[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]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESCC(NC(=O)N(Cc1ccc(OC(F)(F)F)cc1)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(-c6cc(C(F)(F)F)ccc6Cl)o3)CC(O)CCC5(C)C4CCC21C)c1ccccc1
InChIInChI=1S/C51H51ClF6N2O6/c1-30(32-7-5-4-6-8-32)59-44(63)60(28-31-9-12-35(13-10-31)66-51(56,57)58)29-48(64)22-19-42-46(48,3)21-18-41-45(2)20-17-34(61)26-47(45)23-24-49(41,42)37(27-47)43(62)40-16-15-39(65-40)36-25-33(50(53,54)55)11-14-38(36)52/h4-16,23-25,27,30,34,41-42,61,64H,17-22,26,28-29H2,1-3H3,(H,59,63)
InChIKeyPBXRHNUFLJSMJD-UHFFFAOYSA-N
XLogP12.26
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.42
LogP ≤ 512.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[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]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[[1-Adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone
CID 3251778
1-Benzyl-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]-3-phenylurea
CID 3263545
(5-methyl-2-propan-2-ylcyclohexyl) N-[[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]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate
CID 3265128
naphthalen-2-yl N-[[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]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 3268594
[5-[2-Chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 3269253
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]-3-(4-methoxyphenyl)-1-propylurea
CID 3272713
ethyl N-[[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]-N-(naphthalen-1-ylmethyl)carbamate
CID 3284041
N-benzyl-N-[[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]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 3292965
[5-[(4-Benzylpiperidin-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-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone
CID 3321927
[5-[2-Chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
CID 3322881
1-[[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]-1-(3-methoxypropyl)-3-(1-phenylethyl)urea
CID 3345391
[5-[2-Chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[2,3-dihydroxypropyl(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
CID 3353009

Frequently Asked Questions

What is the IUPAC name of 1-[[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]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[[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]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (CID 3315161) is 1-[[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]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[[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]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[[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]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is CC(NC(=O)N(Cc1ccc(OC(F)(F)F)cc1)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(-c6cc(C(F)(F)F)ccc6Cl)o3)CC(O)CCC5(C)C4CCC21C)c1ccccc1.
What is the InChIKey of 1-[[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]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is PBXRHNUFLJSMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51ClF6N2O6/c1-30(32-7-5-4-6-8-32)59-44(63)60(28-31-9-12-35(13-10-31)66-51(56,57)58)29-48(64)22-19-42-46(48,3)21-18-41-45(2)20-17-34(61)26-47(45)23-24-49(41,42)37(27-47)43(62)40-16-15-39(65-40)36-25-33(50(53,54)55)11-14-38(36)52/h4-16,23-25,27,30,34,41-42,61,64H,17-22,26,28-29H2,1-3H3,(H,59,63).
What are the key properties of 1-[[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]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
1-[[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]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 937.42 g/mol, XLogP of 12.26, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[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]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 3315161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).