[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]-(3,4-difluorophenyl)methanone

C41H49F2NO3 — CID 3314996

IUPAC[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]-(3,4-difluorophenyl)methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C41H49F2NO3/c1-37-15-10-30(45)24-39(37)18-19-41(31(25-39)36(46)29-8-9-32(42)33(43)23-29)34(37)11-16-38(2)35(41)12-17-40(38,47)26-44-20-13-28(14-21-44)22-27-6-4-3-5-7-27/h3-9,18-19,23,25,28,30,34-35,45,47H,10-17,20-22,24,26H2,1-2H3
InChIKeyCGYUWIZLJSXZBF-UHFFFAOYSA-N
MW641.84 g/mol
LogP7.69
Rot. Bonds6

About [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]-(3,4-difluorophenyl)methanone

[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]-(3,4-difluorophenyl)methanone (PubChem CID 3314996) has the molecular formula C41H49F2NO3 and a molecular weight of 641.84 g/mol. Its IUPAC name is [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]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[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]-(3,4-difluorophenyl)methanone
PubChem CID3314996
Molecular FormulaC41H49F2NO3
Molecular Weight641.84 g/mol
Exact Mass641.37
IUPAC Name[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]-(3,4-difluorophenyl)methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C41H49F2NO3/c1-37-15-10-30(45)24-39(37)18-19-41(31(25-39)36(46)29-8-9-32(42)33(43)23-29)34(37)11-16-38(2)35(41)12-17-40(38,47)26-44-20-13-28(14-21-44)22-27-6-4-3-5-7-27/h3-9,18-19,23,25,28,30,34-35,45,47H,10-17,20-22,24,26H2,1-2H3
InChIKeyCGYUWIZLJSXZBF-UHFFFAOYSA-N
XLogP7.69
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.84
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [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]-(3,4-difluorophenyl)methanone 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

(3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperidin-1-yl)methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 56665026
1-[[(5S,6S,10R,13S)-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]piperidine-4-carboxamide
CID 23760097
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 53346458
(11R,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 88918042
(8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 89438143
(6S,8S,9R,10S,11S,13S,17S)-6,9-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13-dimethyl-17-[[methyl(3-phenylpropyl)amino]methyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 144230446
(6S,8S,9R,10S,11S,13S,17S)-17-acetyl-6,9-difluoro-11-hydroxy-10,13-dimethyl-17-[[methyl(3-phenylpropyl)amino]methyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 144230485
2-fluoro-N-[(3R)-3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide
CID 169103284
2-fluoro-N-[(3R)-3-[(3S,5S,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide
CID 176746899
1-[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]-2-(2-chloro-6-fluorophenyl)ethanone
CID 3252020
(5-methyl-2-propan-2-ylcyclohexyl) N-(1-adamantylmethyl)-N-[[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]carbamate
CID 3261612
(5-methyl-2-propan-2-ylcyclohexyl) N-[[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]-N-(naphthalen-1-ylmethyl)carbamate
CID 3263173

Frequently Asked Questions

What is the IUPAC name of [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]-(3,4-difluorophenyl)methanone?
The IUPAC name of [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]-(3,4-difluorophenyl)methanone (CID 3314996) is [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]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [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]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [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]-(3,4-difluorophenyl)methanone is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of [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]-(3,4-difluorophenyl)methanone?
The InChIKey is CGYUWIZLJSXZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49F2NO3/c1-37-15-10-30(45)24-39(37)18-19-41(31(25-39)36(46)29-8-9-32(42)33(43)23-29)34(37)11-16-38(2)35(41)12-17-40(38,47)26-44-20-13-28(14-21-44)22-27-6-4-3-5-7-27/h3-9,18-19,23,25,28,30,34-35,45,47H,10-17,20-22,24,26H2,1-2H3.
What are the key properties of [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]-(3,4-difluorophenyl)methanone?
[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]-(3,4-difluorophenyl)methanone has a molecular weight of 641.84 g/mol, XLogP of 7.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 3314996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).