(3aR,5R,7S,7aS)-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide

C29H36F3NO8 — CID 98368603

IUPAC(3aR,5R,7S,7aS)-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
SMILESCOCCNC(=O)[C@@]1(OCc2cccc(OC)c2)C[C@H](OCc2cccc(OC(F)(F)F)c2)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C29H36F3NO8/c1-27(2)40-24-16-28(26(34)33-11-12-35-3,38-18-20-8-5-9-21(13-20)36-4)15-23(25(24)41-27)37-17-19-7-6-10-22(14-19)39-29(30,31)32/h5-10,13-14,23-25H,11-12,15-18H2,1-4H3,(H,33,34)/t23-,24+,25-,28+/m0/s1
InChIKeyWJBCPMAUJIVDCA-HLPJKERBSA-N
MW583.60 g/mol
LogP4.51
Rot. Bonds12

About (3aR,5R,7S,7aS)-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide

(3aR,5R,7S,7aS)-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (PubChem CID 98368603) has the molecular formula C29H36F3NO8 and a molecular weight of 583.60 g/mol. Its IUPAC name is (3aR,5R,7S,7aS)-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5R,7S,7aS)-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
PubChem CID98368603
Molecular FormulaC29H36F3NO8
Molecular Weight583.60 g/mol
Exact Mass583.24
IUPAC Name(3aR,5R,7S,7aS)-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
SMILESCOCCNC(=O)[C@@]1(OCc2cccc(OC)c2)C[C@H](OCc2cccc(OC(F)(F)F)c2)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C29H36F3NO8/c1-27(2)40-24-16-28(26(34)33-11-12-35-3,38-18-20-8-5-9-21(13-20)36-4)15-23(25(24)41-27)37-17-19-7-6-10-22(14-19)39-29(30,31)32/h5-10,13-14,23-25H,11-12,15-18H2,1-4H3,(H,33,34)/t23-,24+,25-,28+/m0/s1
InChIKeyWJBCPMAUJIVDCA-HLPJKERBSA-N
XLogP4.51
TPSA93.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.60
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3aR,5R,7S,7aS)-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

(3aR,5R,7S,7aS)-7-[(2,6-difluorophenyl)methoxy]-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 98421150
(3aR,5R,7aS)-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 42811884
(3aR,5R,7aS)-N-(cyclopropylmethyl)-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 42811954
(3aR,5R,7S,7aS)-5-[(2-cyanophenyl)methoxy]-N-ethyl-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 98421712
(3aR,5R,7R,7aS)-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-N-propan-2-yl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 98406074
(3aR,5R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-N-(2-pyrrolidin-1-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 98417696
(3aR,5R,7S,7aS)-2,2-dimethyl-7-phenylmethoxy-N-(2-pyrrolidin-1-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 98417695
(3aR,5R,7S,7aS)-N-ethyl-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-5-[(3-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 93302169
(3aR,5R,7R,7aS)-N-(cyclopropylmethyl)-7-[(2,6-difluorophenyl)methoxy]-2,2-dimethyl-5-[(3-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 93304188
(3aR,5R,7R,7aS)-5-[(4-fluorophenyl)methoxy]-2,2-dimethyl-7-phenylmethoxy-N-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 93302220
(3aR,5R,7S,7aS)-7-[(2-fluorophenyl)methoxy]-2,2-dimethyl-N-morpholin-4-yl-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 98421905
(3aR,5R,7R,7aS)-2,2-dimethyl-N-morpholin-4-yl-7-prop-2-enoxy-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 93304286

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7S,7aS)-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
The IUPAC name of (3aR,5R,7S,7aS)-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (CID 98368603) is (3aR,5R,7S,7aS)-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for (3aR,5R,7S,7aS)-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for (3aR,5R,7S,7aS)-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is COCCNC(=O)[C@@]1(OCc2cccc(OC)c2)C[C@H](OCc2cccc(OC(F)(F)F)c2)[C@@H]2OC(C)(C)O[C@@H]2C1.
What is the InChIKey of (3aR,5R,7S,7aS)-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
The InChIKey is WJBCPMAUJIVDCA-HLPJKERBSA-N. The full InChI is InChI=1S/C29H36F3NO8/c1-27(2)40-24-16-28(26(34)33-11-12-35-3,38-18-20-8-5-9-21(13-20)36-4)15-23(25(24)41-27)37-17-19-7-6-10-22(14-19)39-29(30,31)32/h5-10,13-14,23-25H,11-12,15-18H2,1-4H3,(H,33,34)/t23-,24+,25-,28+/m0/s1.
What are the key properties of (3aR,5R,7S,7aS)-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
(3aR,5R,7S,7aS)-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide has a molecular weight of 583.60 g/mol, XLogP of 4.51, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7S,7aS)-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 98368603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).