(3aR,5R,7aS)-7-[(2,3-difluorophenyl)methoxy]-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide

C26H31F2NO5 — CID 42811883

IUPAC(3aR,5R,7aS)-7-[(2,3-difluorophenyl)methoxy]-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
SMILESCNC(=O)[C@@]1(OCc2cccc(C)c2)CC(OCc2cccc(F)c2F)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C26H31F2NO5/c1-16-7-5-8-17(11-16)14-32-26(24(30)29-4)12-20(23-21(13-26)33-25(2,3)34-23)31-15-18-9-6-10-19(27)22(18)28/h5-11,20-21,23H,12-15H2,1-4H3,(H,29,30)/t20?,21-,23+,26-/m1/s1
InChIKeySLIGSSQRNRUIQI-SFIZRYLQSA-N
MW475.53 g/mol
LogP4.17
Rot. Bonds7

About (3aR,5R,7aS)-7-[(2,3-difluorophenyl)methoxy]-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide

(3aR,5R,7aS)-7-[(2,3-difluorophenyl)methoxy]-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (PubChem CID 42811883) has the molecular formula C26H31F2NO5 and a molecular weight of 475.53 g/mol. Its IUPAC name is (3aR,5R,7aS)-7-[(2,3-difluorophenyl)methoxy]-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5R,7aS)-7-[(2,3-difluorophenyl)methoxy]-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
PubChem CID42811883
Molecular FormulaC26H31F2NO5
Molecular Weight475.53 g/mol
Exact Mass475.22
IUPAC Name(3aR,5R,7aS)-7-[(2,3-difluorophenyl)methoxy]-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
SMILESCNC(=O)[C@@]1(OCc2cccc(C)c2)CC(OCc2cccc(F)c2F)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C26H31F2NO5/c1-16-7-5-8-17(11-16)14-32-26(24(30)29-4)12-20(23-21(13-26)33-25(2,3)34-23)31-15-18-9-6-10-19(27)22(18)28/h5-11,20-21,23H,12-15H2,1-4H3,(H,29,30)/t20?,21-,23+,26-/m1/s1
InChIKeySLIGSSQRNRUIQI-SFIZRYLQSA-N
XLogP4.17
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,7aS)-7-[(2,3-difluorophenyl)methoxy]-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

(3aR,5R,7aS)-5-[(3-chlorophenyl)methoxy]-7-[(2,3-difluorophenyl)methoxy]-2,2-dimethyl-N-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 42811897
(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,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,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,7S,7aS)-7-[(2,3-difluorophenyl)methoxy]-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-N-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 93304208
(3aR,5R,7aS)-7-[(2,3-difluorophenyl)methoxy]-N-[2-(dimethylamino)ethyl]-2,2-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 42811949
(3aR,5R,7aS)-7-[(2,3-difluorophenyl)methoxy]-5-[(2-fluorophenyl)methoxy]-N-(furan-2-ylmethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 42811848
(3aR,5R,7R,7aS)-7-[(3-chlorophenyl)methoxy]-N-cyclopropyl-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 93304053
(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,7S,7aS)-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-7-phenylmethoxy-N-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 93304102
(3aR,5R,7S,7aS)-7-(cyclopropylmethoxy)-5-[(4-fluorophenyl)methoxy]-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 11922714
(3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(2,4-difluorophenyl)methoxy]-N-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 71956653

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aS)-7-[(2,3-difluorophenyl)methoxy]-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
The IUPAC name of (3aR,5R,7aS)-7-[(2,3-difluorophenyl)methoxy]-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (CID 42811883) is (3aR,5R,7aS)-7-[(2,3-difluorophenyl)methoxy]-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for (3aR,5R,7aS)-7-[(2,3-difluorophenyl)methoxy]-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for (3aR,5R,7aS)-7-[(2,3-difluorophenyl)methoxy]-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is CNC(=O)[C@@]1(OCc2cccc(C)c2)CC(OCc2cccc(F)c2F)[C@@H]2OC(C)(C)O[C@@H]2C1.
What is the InChIKey of (3aR,5R,7aS)-7-[(2,3-difluorophenyl)methoxy]-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
The InChIKey is SLIGSSQRNRUIQI-SFIZRYLQSA-N. The full InChI is InChI=1S/C26H31F2NO5/c1-16-7-5-8-17(11-16)14-32-26(24(30)29-4)12-20(23-21(13-26)33-25(2,3)34-23)31-15-18-9-6-10-19(27)22(18)28/h5-11,20-21,23H,12-15H2,1-4H3,(H,29,30)/t20?,21-,23+,26-/m1/s1.
What are the key properties of (3aR,5R,7aS)-7-[(2,3-difluorophenyl)methoxy]-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
(3aR,5R,7aS)-7-[(2,3-difluorophenyl)methoxy]-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide has a molecular weight of 475.53 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aS)-7-[(2,3-difluorophenyl)methoxy]-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42811883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).