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

C35H44F2N2O4 — CID 23760097

IUPAC1-[[(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
SMILESC[C@]12CCC3C4(C=CC5(C=C4C(=O)c4ccc(F)c(F)c4)C[C@@H](O)CC[C@]35C)C1CC[C@@]2(O)CN1CCC(C(N)=O)CC1
InChIInChI=1S/C35H44F2N2O4/c1-31-10-5-23(40)18-33(31)13-14-35(24(19-33)29(41)22-3-4-25(36)26(37)17-22)27(31)6-11-32(2)28(35)7-12-34(32,43)20-39-15-8-21(9-16-39)30(38)42/h3-4,13-14,17,19,21,23,27-28,40,43H,5-12,15-16,18,20H2,1-2H3,(H2,38,42)/t23-,27?,28?,31+,32-,33?,34+,35?/m0/s1
InChIKeyQLTDCKASSQWYJA-AWQSDJEZSA-N
MW594.74 g/mol
LogP4.94
Rot. Bonds5

About 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

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 (PubChem CID 23760097) has the molecular formula C35H44F2N2O4 and a molecular weight of 594.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID23760097
Molecular FormulaC35H44F2N2O4
Molecular Weight594.74 g/mol
Exact Mass594.33
IUPAC Name1-[[(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
SMILESC[C@]12CCC3C4(C=CC5(C=C4C(=O)c4ccc(F)c(F)c4)C[C@@H](O)CC[C@]35C)C1CC[C@@]2(O)CN1CCC(C(N)=O)CC1
InChIInChI=1S/C35H44F2N2O4/c1-31-10-5-23(40)18-33(31)13-14-35(24(19-33)29(41)22-3-4-25(36)26(37)17-22)27(31)6-11-32(2)28(35)7-12-34(32,43)20-39-15-8-21(9-16-39)30(38)42/h3-4,13-14,17,19,21,23,27-28,40,43H,5-12,15-16,18,20H2,1-2H3,(H2,38,42)/t23-,27?,28?,31+,32-,33?,34+,35?/m0/s1
InChIKeyQLTDCKASSQWYJA-AWQSDJEZSA-N
XLogP4.94
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.74
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CCC3C4(C=CC5(C=C4C(=O)c4ccc(F)c(F)c4)C[C@@H](O)CC[C@]35C)C1CC[C@@]2(O)CN1CCC(C(N)=O)CC1.
What is the InChIKey of 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?
The InChIKey is QLTDCKASSQWYJA-AWQSDJEZSA-N. The full InChI is InChI=1S/C35H44F2N2O4/c1-31-10-5-23(40)18-33(31)13-14-35(24(19-33)29(41)22-3-4-25(36)26(37)17-22)27(31)6-11-32(2)28(35)7-12-34(32,43)20-39-15-8-21(9-16-39)30(38)42/h3-4,13-14,17,19,21,23,27-28,40,43H,5-12,15-16,18,20H2,1-2H3,(H2,38,42)/t23-,27?,28?,31+,32-,33?,34+,35?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 594.74 g/mol, XLogP of 4.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23760097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).