[5-[[4-(furan-2-carbonyl)piperazin-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-(trifluoromethyl)phenyl]methanone

C39H45F3N2O5 — CID 4051345

IUPAC[5-[[4-(furan-2-carbonyl)piperazin-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-(trifluoromethyl)phenyl]methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4cccc(C(F)(F)F)c4)=C3)C2CCC2(C)C1CCC2(O)CN1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C39H45F3N2O5/c1-34-11-8-27(45)22-36(34)14-15-38(28(23-36)32(46)25-5-3-6-26(21-25)39(40,41)42)30(34)9-12-35(2)31(38)10-13-37(35,48)24-43-16-18-44(19-17-43)33(47)29-7-4-20-49-29/h3-7,14-15,20-21,23,27,30-31,45,48H,8-13,16-19,22,24H2,1-2H3
InChIKeyRVAVLMHEWJDQDW-UHFFFAOYSA-N
MW678.79 g/mol
LogP6.53
Rot. Bonds5

About [5-[[4-(furan-2-carbonyl)piperazin-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-(trifluoromethyl)phenyl]methanone

[5-[[4-(furan-2-carbonyl)piperazin-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-(trifluoromethyl)phenyl]methanone (PubChem CID 4051345) has the molecular formula C39H45F3N2O5 and a molecular weight of 678.79 g/mol. Its IUPAC name is [5-[[4-(furan-2-carbonyl)piperazin-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-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-[[4-(furan-2-carbonyl)piperazin-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-(trifluoromethyl)phenyl]methanone
PubChem CID4051345
Molecular FormulaC39H45F3N2O5
Molecular Weight678.79 g/mol
Exact Mass678.33
IUPAC Name[5-[[4-(furan-2-carbonyl)piperazin-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-(trifluoromethyl)phenyl]methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4cccc(C(F)(F)F)c4)=C3)C2CCC2(C)C1CCC2(O)CN1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C39H45F3N2O5/c1-34-11-8-27(45)22-36(34)14-15-38(28(23-36)32(46)25-5-3-6-26(21-25)39(40,41)42)30(34)9-12-35(2)31(38)10-13-37(35,48)24-43-16-18-44(19-17-43)33(47)29-7-4-20-49-29/h3-7,14-15,20-21,23,27,30-31,45,48H,8-13,16-19,22,24H2,1-2H3
InChIKeyRVAVLMHEWJDQDW-UHFFFAOYSA-N
XLogP6.53
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.79
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-[[4-(furan-2-carbonyl)piperazin-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-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

[3-Hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone
CID 21045566
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(furan-2-carbonyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 53353745
N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,6E,10R,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
CID 118529954
N-(2,2-difluoroethyl)-N-[1-(2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]furan-2-carboxamide
CID 123380654
6,9-difluoro-11-hydroxy-N,N,10,13,14,17-hexamethyl-16-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]-3-oxo-7,8,11,12,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide
CID 123662863
N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
CID 130304012
N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,6E,10R,13R,14S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
CID 130306017
N-(2,2-difluoroethyl)-N-[1-[(2S,3R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
CID 130306020
N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
CID 130306021
N-(2,2-difluoroethyl)-N-[1-[(6E)-2,3-dihydroxy-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
CID 138509952
N-(2,2-difluoroethyl)-N-[1-[(14S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
CID 138510047
N-(2,2-difluoroethyl)-N-[1-[(3R,6E,14S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
CID 138511385

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(furan-2-carbonyl)piperazin-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-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-[[4-(furan-2-carbonyl)piperazin-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-(trifluoromethyl)phenyl]methanone (CID 4051345) is [5-[[4-(furan-2-carbonyl)piperazin-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-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-[[4-(furan-2-carbonyl)piperazin-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-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-[[4-(furan-2-carbonyl)piperazin-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-(trifluoromethyl)phenyl]methanone is CC12CCC(O)CC13C=CC1(C(C(=O)c4cccc(C(F)(F)F)c4)=C3)C2CCC2(C)C1CCC2(O)CN1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of [5-[[4-(furan-2-carbonyl)piperazin-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-(trifluoromethyl)phenyl]methanone?
The InChIKey is RVAVLMHEWJDQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F3N2O5/c1-34-11-8-27(45)22-36(34)14-15-38(28(23-36)32(46)25-5-3-6-26(21-25)39(40,41)42)30(34)9-12-35(2)31(38)10-13-37(35,48)24-43-16-18-44(19-17-43)33(47)29-7-4-20-49-29/h3-7,14-15,20-21,23,27,30-31,45,48H,8-13,16-19,22,24H2,1-2H3.
What are the key properties of [5-[[4-(furan-2-carbonyl)piperazin-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-(trifluoromethyl)phenyl]methanone?
[5-[[4-(furan-2-carbonyl)piperazin-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-(trifluoromethyl)phenyl]methanone has a molecular weight of 678.79 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(furan-2-carbonyl)piperazin-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-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 4051345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).