(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

C29H35F5N2O5 — CID 42811949

IUPAC(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
SMILESCN(C)CCNC(=O)[C@@]1(OCc2cccc(C(F)(F)F)c2)CC(OCc2cccc(F)c2F)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C29H35F5N2O5/c1-27(2)40-23-15-28(26(37)35-11-12-36(3)4,39-16-18-7-5-9-20(13-18)29(32,33)34)14-22(25(23)41-27)38-17-19-8-6-10-21(30)24(19)31/h5-10,13,22-23,25H,11-12,14-17H2,1-4H3,(H,35,37)/t22?,23-,25+,28-/m1/s1
InChIKeyGSUNSLXUAYJUKD-PQOBKQSKSA-N
MW586.60 g/mol
LogP4.82
Rot. Bonds10

About (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

(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 (PubChem CID 42811949) has the molecular formula C29H35F5N2O5 and a molecular weight of 586.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42811949
Molecular FormulaC29H35F5N2O5
Molecular Weight586.60 g/mol
Exact Mass586.25
IUPAC Name(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
SMILESCN(C)CCNC(=O)[C@@]1(OCc2cccc(C(F)(F)F)c2)CC(OCc2cccc(F)c2F)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C29H35F5N2O5/c1-27(2)40-23-15-28(26(37)35-11-12-36(3)4,39-16-18-7-5-9-20(13-18)29(32,33)34)14-22(25(23)41-27)38-17-19-8-6-10-21(30)24(19)31/h5-10,13,22-23,25H,11-12,14-17H2,1-4H3,(H,35,37)/t22?,23-,25+,28-/m1/s1
InChIKeyGSUNSLXUAYJUKD-PQOBKQSKSA-N
XLogP4.82
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.60
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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)-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,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-5-[(2-methylphenyl)methoxy]-N-(2-methylpropyl)-7-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 98422136
(3aR,5R,7R,7aS)-7-[(3,4-difluorophenyl)methoxy]-2,2-dimethyl-N-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 98407135
(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)-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,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
(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-(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
(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)-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 98424663

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)CCNC(=O)[C@@]1(OCc2cccc(C(F)(F)F)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-(dimethylamino)ethyl]-2,2-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
The InChIKey is GSUNSLXUAYJUKD-PQOBKQSKSA-N. The full InChI is InChI=1S/C29H35F5N2O5/c1-27(2)40-23-15-28(26(37)35-11-12-36(3)4,39-16-18-7-5-9-20(13-18)29(32,33)34)14-22(25(23)41-27)38-17-19-8-6-10-21(30)24(19)31/h5-10,13,22-23,25H,11-12,14-17H2,1-4H3,(H,35,37)/t22?,23-,25+,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 586.60 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42811949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).