1-[[17-(cyclohexanecarbonyl)-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-[[4-(trifluoromethoxy)phenyl]methyl]urea

C41H55F3N2O5 — CID 4999642

IUPAC1-[[17-(cyclohexanecarbonyl)-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-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)NC(C)C)c2ccc(cc2C(=O)C2CCCCC2)CC(O)CC1
InChIInChI=1S/C41H55F3N2O5/c1-27(2)45-38(49)46(25-29-13-17-33(18-14-29)51-41(42,43)44)26-40(50)22-20-36-34-19-15-30(24-35(34)37(48)31-10-6-5-7-11-31)23-32(47)16-12-28(3)9-8-21-39(36,40)4/h9,13-15,17-19,24,27,31-32,36,47,50H,5-8,10-12,16,20-23,25-26H2,1-4H3,(H,45,49)
InChIKeyISXDUGVXERPRJR-UHFFFAOYSA-N
MW712.89 g/mol
LogP9.01
Rot. Bonds8

About 1-[[17-(cyclohexanecarbonyl)-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-[[4-(trifluoromethoxy)phenyl]methyl]urea

1-[[17-(cyclohexanecarbonyl)-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-[[4-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 4999642) has the molecular formula C41H55F3N2O5 and a molecular weight of 712.89 g/mol. Its IUPAC name is 1-[[17-(cyclohexanecarbonyl)-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-[[4-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[17-(cyclohexanecarbonyl)-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-[[4-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID4999642
Molecular FormulaC41H55F3N2O5
Molecular Weight712.89 g/mol
Exact Mass712.41
IUPAC Name1-[[17-(cyclohexanecarbonyl)-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-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)NC(C)C)c2ccc(cc2C(=O)C2CCCCC2)CC(O)CC1
InChIInChI=1S/C41H55F3N2O5/c1-27(2)45-38(49)46(25-29-13-17-33(18-14-29)51-41(42,43)44)26-40(50)22-20-36-34-19-15-30(24-35(34)37(48)31-10-6-5-7-11-31)23-32(47)16-12-28(3)9-8-21-39(36,40)4/h9,13-15,17-19,24,27,31-32,36,47,50H,5-8,10-12,16,20-23,25-26H2,1-4H3,(H,45,49)
InChIKeyISXDUGVXERPRJR-UHFFFAOYSA-N
XLogP9.01
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.89
LogP ≤ 59.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[17-(cyclohexanecarbonyl)-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-[[4-(trifluoromethoxy)phenyl]methyl]urea with MolForge

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Related Compounds

1-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 54637716
1-[[(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 54637717
1-[[(10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 54637718
1-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 56835222
1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 56835460
1-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 56835526
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[4-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10303816
4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 53345703
2-[(2S,3R)-4-(benzylamino)-1-(3-fluoro-4-methoxyphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 69324172
N-[1-[4-(dimethylcarbamoyl)phenyl]-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
CID 87887898
4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 88918149
4-[(11R,13S,17R)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 89438168

Frequently Asked Questions

What is the IUPAC name of 1-[[17-(cyclohexanecarbonyl)-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-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[[17-(cyclohexanecarbonyl)-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-[[4-(trifluoromethoxy)phenyl]methyl]urea (CID 4999642) is 1-[[17-(cyclohexanecarbonyl)-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-[[4-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[[17-(cyclohexanecarbonyl)-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-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[[17-(cyclohexanecarbonyl)-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-[[4-(trifluoromethoxy)phenyl]methyl]urea is CC1=CCCC2(C)C(CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)NC(C)C)c2ccc(cc2C(=O)C2CCCCC2)CC(O)CC1.
What is the InChIKey of 1-[[17-(cyclohexanecarbonyl)-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-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is ISXDUGVXERPRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55F3N2O5/c1-27(2)45-38(49)46(25-29-13-17-33(18-14-29)51-41(42,43)44)26-40(50)22-20-36-34-19-15-30(24-35(34)37(48)31-10-6-5-7-11-31)23-32(47)16-12-28(3)9-8-21-39(36,40)4/h9,13-15,17-19,24,27,31-32,36,47,50H,5-8,10-12,16,20-23,25-26H2,1-4H3,(H,45,49).
What are the key properties of 1-[[17-(cyclohexanecarbonyl)-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-[[4-(trifluoromethoxy)phenyl]methyl]urea?
1-[[17-(cyclohexanecarbonyl)-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-[[4-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 712.89 g/mol, XLogP of 9.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[17-(cyclohexanecarbonyl)-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-[[4-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 4999642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).