(2S,4aR,9aS)-N-(2,4-dimethoxyphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide

C41H38F3N3O6 — CID 99650047

IUPAC(2S,4aR,9aS)-N-(2,4-dimethoxyphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@]2(N(Cc3ccc(C(F)(F)F)cc3)C(=O)CN3C(=O)c4ccccc4C3=O)CC[C@@H]3Cc4ccccc4C[C@H]3C2)c(OC)c1
InChIInChI=1S/C41H38F3N3O6/c1-52-31-15-16-34(35(21-31)53-2)45-39(51)40(18-17-28-19-26-7-3-4-8-27(26)20-29(28)22-40)47(23-25-11-13-30(14-12-25)41(42,43)44)36(48)24-46-37(49)32-9-5-6-10-33(32)38(46)50/h3-16,21,28-29H,17-20,22-24H2,1-2H3,(H,45,51)/t28-,29+,40+/m1/s1
InChIKeyYGTLRXPEPZGPOK-BINMOFGOSA-N
MW725.76 g/mol
LogP6.94
Rot. Bonds9

About (2S,4aR,9aS)-N-(2,4-dimethoxyphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide

(2S,4aR,9aS)-N-(2,4-dimethoxyphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide (PubChem CID 99650047) has the molecular formula C41H38F3N3O6 and a molecular weight of 725.76 g/mol. Its IUPAC name is (2S,4aR,9aS)-N-(2,4-dimethoxyphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide.

Molecular Properties

Compound Name(2S,4aR,9aS)-N-(2,4-dimethoxyphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
PubChem CID99650047
Molecular FormulaC41H38F3N3O6
Molecular Weight725.76 g/mol
Exact Mass725.27
IUPAC Name(2S,4aR,9aS)-N-(2,4-dimethoxyphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@]2(N(Cc3ccc(C(F)(F)F)cc3)C(=O)CN3C(=O)c4ccccc4C3=O)CC[C@@H]3Cc4ccccc4C[C@H]3C2)c(OC)c1
InChIInChI=1S/C41H38F3N3O6/c1-52-31-15-16-34(35(21-31)53-2)45-39(51)40(18-17-28-19-26-7-3-4-8-27(26)20-29(28)22-40)47(23-25-11-13-30(14-12-25)41(42,43)44)36(48)24-46-37(49)32-9-5-6-10-33(32)38(46)50/h3-16,21,28-29H,17-20,22-24H2,1-2H3,(H,45,51)/t28-,29+,40+/m1/s1
InChIKeyYGTLRXPEPZGPOK-BINMOFGOSA-N
XLogP6.94
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.76
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4aR,9aS)-N-(2,4-dimethoxyphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide with MolForge

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Related Compounds

(2R,4aR,9aS)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
CID 98456053
N-(2,4-dimethoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide
CID 99650000
(2S,4aS,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
CID 124923591
(2S,4aR,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
CID 99650044
(2R,4aR,9aS)-N-(1-adamantyl)-2-[(2-phenylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
CID 99650053
N-(2,4-dimethoxyphenyl)-1-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]cyclopentane-1-carboxamide
CID 121238277
N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide
CID 99693049
N-(2,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclopentane-1-carboxamide
CID 43821188
1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide
CID 43821714
N-(2,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclopentane-1-carboxamide
CID 43821096
N-(2,4-dimethoxyphenyl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]cyclohexane-1-carboxamide
CID 43821731
N-(4-methoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide
CID 98203397

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,9aS)-N-(2,4-dimethoxyphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?
The IUPAC name of (2S,4aR,9aS)-N-(2,4-dimethoxyphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide (CID 99650047) is (2S,4aR,9aS)-N-(2,4-dimethoxyphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide.
What is the SMILES notation for (2S,4aR,9aS)-N-(2,4-dimethoxyphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?
The canonical SMILES for (2S,4aR,9aS)-N-(2,4-dimethoxyphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide is COc1ccc(NC(=O)[C@]2(N(Cc3ccc(C(F)(F)F)cc3)C(=O)CN3C(=O)c4ccccc4C3=O)CC[C@@H]3Cc4ccccc4C[C@H]3C2)c(OC)c1.
What is the InChIKey of (2S,4aR,9aS)-N-(2,4-dimethoxyphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?
The InChIKey is YGTLRXPEPZGPOK-BINMOFGOSA-N. The full InChI is InChI=1S/C41H38F3N3O6/c1-52-31-15-16-34(35(21-31)53-2)45-39(51)40(18-17-28-19-26-7-3-4-8-27(26)20-29(28)22-40)47(23-25-11-13-30(14-12-25)41(42,43)44)36(48)24-46-37(49)32-9-5-6-10-33(32)38(46)50/h3-16,21,28-29H,17-20,22-24H2,1-2H3,(H,45,51)/t28-,29+,40+/m1/s1.
What are the key properties of (2S,4aR,9aS)-N-(2,4-dimethoxyphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?
(2S,4aR,9aS)-N-(2,4-dimethoxyphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide has a molecular weight of 725.76 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,9aS)-N-(2,4-dimethoxyphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide is sourced from PubChem (CID 99650047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).