(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

C27H31ClFNO5 — CID 93304053

IUPAC(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
SMILESCC1(C)O[C@H]2[C@H](OCc3cccc(Cl)c3)C[C@](OCc3ccccc3F)(C(=O)NC3CC3)C[C@H]2O1
InChIInChI=1S/C27H31ClFNO5/c1-26(2)34-23-14-27(25(31)30-20-10-11-20,33-16-18-7-3-4-9-21(18)29)13-22(24(23)35-26)32-15-17-6-5-8-19(28)12-17/h3-9,12,20,22-24H,10-11,13-16H2,1-2H3,(H,30,31)/t22-,23-,24+,27-/m1/s1
InChIKeyWIIUOWLHGHHKHB-CHQSNSNVSA-N
MW504.00 g/mol
LogP4.91
Rot. Bonds8

About (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

(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 (PubChem CID 93304053) has the molecular formula C27H31ClFNO5 and a molecular weight of 504.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID93304053
Molecular FormulaC27H31ClFNO5
Molecular Weight504.00 g/mol
Exact Mass503.19
IUPAC Name(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
SMILESCC1(C)O[C@H]2[C@H](OCc3cccc(Cl)c3)C[C@](OCc3ccccc3F)(C(=O)NC3CC3)C[C@H]2O1
InChIInChI=1S/C27H31ClFNO5/c1-26(2)34-23-14-27(25(31)30-20-10-11-20,33-16-18-7-3-4-9-21(18)29)13-22(24(23)35-26)32-15-17-6-5-8-19(28)12-17/h3-9,12,20,22-24H,10-11,13-16H2,1-2H3,(H,30,31)/t22-,23-,24+,27-/m1/s1
InChIKeyWIIUOWLHGHHKHB-CHQSNSNVSA-N
XLogP4.91
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.00
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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,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)-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,7aS)-5-[(2-cyanophenyl)methoxy]-N-cyclopropyl-2,2-dimethyl-7-[(4-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 83281016
(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-[(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,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,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]-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,7S,7aS)-5-[(2-cyanophenyl)methoxy]-N-cyclopropyl-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 11922801

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H]2[C@H](OCc3cccc(Cl)c3)C[C@](OCc3ccccc3F)(C(=O)NC3CC3)C[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is WIIUOWLHGHHKHB-CHQSNSNVSA-N. The full InChI is InChI=1S/C27H31ClFNO5/c1-26(2)34-23-14-27(25(31)30-20-10-11-20,33-16-18-7-3-4-9-21(18)29)13-22(24(23)35-26)32-15-17-6-5-8-19(28)12-17/h3-9,12,20,22-24H,10-11,13-16H2,1-2H3,(H,30,31)/t22-,23-,24+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 504.00 g/mol, XLogP of 4.91, 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-chlorophenyl)methoxy]-N-cyclopropyl-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 93304053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).