[5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-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

C40H46ClF2NO4 — CID 3321931

IUPAC[5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-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(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C40H46ClF2NO4/c1-35-12-9-28(45)22-37(35)15-16-40(29(23-37)34(46)25-3-8-30(42)31(43)21-25)32(35)10-13-36(2)33(40)11-14-39(36,48)24-44-19-17-38(47,18-20-44)26-4-6-27(41)7-5-26/h3-8,15-16,21,23,28,32-33,45,47-48H,9-14,17-20,22,24H2,1-2H3
InChIKeyJPSJYNFTMJLMCD-UHFFFAOYSA-N
MW678.26 g/mol
LogP7.38
Rot. Bonds5

About [5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-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-(4-chlorophenyl)-4-hydroxypiperidin-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 3321931) has the molecular formula C40H46ClF2NO4 and a molecular weight of 678.26 g/mol. Its IUPAC name is [5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-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-(4-chlorophenyl)-4-hydroxypiperidin-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 CID3321931
Molecular FormulaC40H46ClF2NO4
Molecular Weight678.26 g/mol
Exact Mass677.31
IUPAC Name[5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-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(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C40H46ClF2NO4/c1-35-12-9-28(45)22-37(35)15-16-40(29(23-37)34(46)25-3-8-30(42)31(43)21-25)32(35)10-13-36(2)33(40)11-14-39(36,48)24-44-19-17-38(47,18-20-44)26-4-6-27(41)7-5-26/h3-8,15-16,21,23,28,32-33,45,47-48H,9-14,17-20,22,24H2,1-2H3
InChIKeyJPSJYNFTMJLMCD-UHFFFAOYSA-N
XLogP7.38
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.26
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-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

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-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-(4-chlorophenyl)-4-hydroxypiperidin-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 3321931) is [5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-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-(4-chlorophenyl)-4-hydroxypiperidin-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-(4-chlorophenyl)-4-hydroxypiperidin-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(O)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of [5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-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 JPSJYNFTMJLMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46ClF2NO4/c1-35-12-9-28(45)22-37(35)15-16-40(29(23-37)34(46)25-3-8-30(42)31(43)21-25)32(35)10-13-36(2)33(40)11-14-39(36,48)24-44-19-17-38(47,18-20-44)26-4-6-27(41)7-5-26/h3-8,15-16,21,23,28,32-33,45,47-48H,9-14,17-20,22,24H2,1-2H3.
What are the key properties of [5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-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-(4-chlorophenyl)-4-hydroxypiperidin-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 678.26 g/mol, XLogP of 7.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-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 3321931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).