(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

C28H33F4NO6 — CID 98406074

IUPAC(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
SMILESCC(C)NC(=O)[C@@]1(OCc2ccccc2F)C[C@@H](OCc2cccc(OC(F)(F)F)c2)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C28H33F4NO6/c1-17(2)33-25(34)27(36-16-19-9-5-6-11-21(19)29)13-22(24-23(14-27)38-26(3,4)39-24)35-15-18-8-7-10-20(12-18)37-28(30,31)32/h5-12,17,22-24H,13-16H2,1-4H3,(H,33,34)/t22-,23-,24+,27-/m1/s1
InChIKeyUFPWWGILRLQIEK-CHQSNSNVSA-N
MW555.57 g/mol
LogP5.40
Rot. Bonds9

About (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

(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 (PubChem CID 98406074) has the molecular formula C28H33F4NO6 and a molecular weight of 555.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98406074
Molecular FormulaC28H33F4NO6
Molecular Weight555.57 g/mol
Exact Mass555.22
IUPAC Name(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
SMILESCC(C)NC(=O)[C@@]1(OCc2ccccc2F)C[C@@H](OCc2cccc(OC(F)(F)F)c2)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C28H33F4NO6/c1-17(2)33-25(34)27(36-16-19-9-5-6-11-21(19)29)13-22(24-23(14-27)38-26(3,4)39-24)35-15-18-8-7-10-20(12-18)37-28(30,31)32/h5-12,17,22-24H,13-16H2,1-4H3,(H,33,34)/t22-,23-,24+,27-/m1/s1
InChIKeyUFPWWGILRLQIEK-CHQSNSNVSA-N
XLogP5.40
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.57
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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-[(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,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,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)-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,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)-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)-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,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)-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)-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)-7-[(4-cyanophenyl)methoxy]-N-cyclopropyl-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 93304209

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)NC(=O)[C@@]1(OCc2ccccc2F)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,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?
The InChIKey is UFPWWGILRLQIEK-CHQSNSNVSA-N. The full InChI is InChI=1S/C28H33F4NO6/c1-17(2)33-25(34)27(36-16-19-9-5-6-11-21(19)29)13-22(24-23(14-27)38-26(3,4)39-24)35-15-18-8-7-10-20(12-18)37-28(30,31)32/h5-12,17,22-24H,13-16H2,1-4H3,(H,33,34)/t22-,23-,24+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 555.57 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98406074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).