(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

C27H34FNO5 — CID 93302169

IUPAC(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
SMILESCCNC(=O)[C@@]1(OCc2cccc(C)c2)C[C@H](OCc2ccc(F)cc2)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C27H34FNO5/c1-5-29-25(30)27(32-17-20-8-6-7-18(2)13-20)14-22(24-23(15-27)33-26(3,4)34-24)31-16-19-9-11-21(28)12-10-19/h6-13,22-24H,5,14-17H2,1-4H3,(H,29,30)/t22-,23+,24-,27+/m0/s1
InChIKeyBLFPECACBCKGIA-AALWMKDKSA-N
MW471.57 g/mol
LogP4.42
Rot. Bonds8

About (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

(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 (PubChem CID 93302169) has the molecular formula C27H34FNO5 and a molecular weight of 471.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID93302169
Molecular FormulaC27H34FNO5
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name(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
SMILESCCNC(=O)[C@@]1(OCc2cccc(C)c2)C[C@H](OCc2ccc(F)cc2)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C27H34FNO5/c1-5-29-25(30)27(32-17-20-8-6-7-18(2)13-20)14-22(24-23(15-27)33-26(3,4)34-24)31-16-19-9-11-21(28)12-10-19/h6-13,22-24H,5,14-17H2,1-4H3,(H,29,30)/t22-,23+,24-,27+/m0/s1
InChIKeyBLFPECACBCKGIA-AALWMKDKSA-N
XLogP4.42
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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,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
(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
(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)-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-(cyclopropylmethoxy)-5-[(4-fluorophenyl)methoxy]-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 11922714
(1S,4R,5R)-3-[(2,4-difluorophenyl)methoxy]-N-ethyl-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]cyclohexane-1-carboxamide
CID 71956238
(1S,4R,5R)-3-[(4-fluorophenyl)methoxy]-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
CID 42811975
(3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(4-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 42811959
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCNC(=O)[C@@]1(OCc2cccc(C)c2)C[C@H](OCc2ccc(F)cc2)[C@@H]2OC(C)(C)O[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is BLFPECACBCKGIA-AALWMKDKSA-N. The full InChI is InChI=1S/C27H34FNO5/c1-5-29-25(30)27(32-17-20-8-6-7-18(2)13-20)14-22(24-23(15-27)33-26(3,4)34-24)31-16-19-9-11-21(28)12-10-19/h6-13,22-24H,5,14-17H2,1-4H3,(H,29,30)/t22-,23+,24-,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 471.57 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 93302169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).