(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

C27H32ClF2NO5 — CID 42811897

IUPAC(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
SMILESCC(C)NC(=O)[C@@]1(OCc2cccc(Cl)c2)CC(OCc2cccc(F)c2F)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C27H32ClF2NO5/c1-16(2)31-25(32)27(34-14-17-7-5-9-19(28)11-17)12-21(24-22(13-27)35-26(3,4)36-24)33-15-18-8-6-10-20(29)23(18)30/h5-11,16,21-22,24H,12-15H2,1-4H3,(H,31,32)/t21?,22-,24+,27-/m1/s1
InChIKeySBNXBYXTNOUOIW-UMJLLIDLSA-N
MW524.00 g/mol
LogP5.30
Rot. Bonds8

About (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

(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 (PubChem CID 42811897) has the molecular formula C27H32ClF2NO5 and a molecular weight of 524.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42811897
Molecular FormulaC27H32ClF2NO5
Molecular Weight524.00 g/mol
Exact Mass523.19
IUPAC Name(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
SMILESCC(C)NC(=O)[C@@]1(OCc2cccc(Cl)c2)CC(OCc2cccc(F)c2F)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C27H32ClF2NO5/c1-16(2)31-25(32)27(34-14-17-7-5-9-19(28)11-17)12-21(24-22(13-27)35-26(3,4)36-24)33-15-18-8-6-10-20(29)23(18)30/h5-11,16,21-22,24H,12-15H2,1-4H3,(H,31,32)/t21?,22-,24+,27-/m1/s1
InChIKeySBNXBYXTNOUOIW-UMJLLIDLSA-N
XLogP5.30
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.00
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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-[(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)-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)-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
(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,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)-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-(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,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,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)-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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)NC(=O)[C@@]1(OCc2cccc(Cl)c2)CC(OCc2cccc(F)c2F)[C@@H]2OC(C)(C)O[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is SBNXBYXTNOUOIW-UMJLLIDLSA-N. The full InChI is InChI=1S/C27H32ClF2NO5/c1-16(2)31-25(32)27(34-14-17-7-5-9-19(28)11-17)12-21(24-22(13-27)35-26(3,4)36-24)33-15-18-8-6-10-20(29)23(18)30/h5-11,16,21-22,24H,12-15H2,1-4H3,(H,31,32)/t21?,22-,24+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 524.00 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42811897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).