(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

C28H32F5NO5 — CID 98407135

IUPAC(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
SMILESCC(C)NC(=O)[C@@]1(OCc2cccc(C(F)(F)F)c2)C[C@@H](OCc2ccc(F)c(F)c2)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C28H32F5NO5/c1-16(2)34-25(35)27(37-15-17-6-5-7-19(10-17)28(31,32)33)12-22(24-23(13-27)38-26(3,4)39-24)36-14-18-8-9-20(29)21(30)11-18/h5-11,16,22-24H,12-15H2,1-4H3,(H,34,35)/t22-,23-,24+,27-/m1/s1
InChIKeyKEJYZZRUWNKLOT-CHQSNSNVSA-N
MW557.56 g/mol
LogP5.66
Rot. Bonds8

About (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

(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 (PubChem CID 98407135) has the molecular formula C28H32F5NO5 and a molecular weight of 557.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98407135
Molecular FormulaC28H32F5NO5
Molecular Weight557.56 g/mol
Exact Mass557.22
IUPAC Name(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
SMILESCC(C)NC(=O)[C@@]1(OCc2cccc(C(F)(F)F)c2)C[C@@H](OCc2ccc(F)c(F)c2)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C28H32F5NO5/c1-16(2)34-25(35)27(37-15-17-6-5-7-19(10-17)28(31,32)33)12-22(24-23(13-27)38-26(3,4)39-24)36-14-18-8-9-20(29)21(30)11-18/h5-11,16,22-24H,12-15H2,1-4H3,(H,34,35)/t22-,23-,24+,27-/m1/s1
InChIKeyKEJYZZRUWNKLOT-CHQSNSNVSA-N
XLogP5.66
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.56
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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,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,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,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,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,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-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,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,7S,7aS)-7-[(2-cyanophenyl)methoxy]-5-[(3-fluorophenyl)methoxy]-2,2-dimethyl-N-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 93304511
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)NC(=O)[C@@]1(OCc2cccc(C(F)(F)F)c2)C[C@@H](OCc2ccc(F)c(F)c2)[C@@H]2OC(C)(C)O[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is KEJYZZRUWNKLOT-CHQSNSNVSA-N. The full InChI is InChI=1S/C28H32F5NO5/c1-16(2)34-25(35)27(37-15-17-6-5-7-19(10-17)28(31,32)33)12-22(24-23(13-27)38-26(3,4)39-24)36-14-18-8-9-20(29)21(30)11-18/h5-11,16,22-24H,12-15H2,1-4H3,(H,34,35)/t22-,23-,24+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 557.56 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98407135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).