(3aR,5R,7S,7aS)-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide

C30H35F4NO6 — CID 98424663

About (3aR,5R,7S,7aS)-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide

(3aR,5R,7S,7aS)-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (PubChem CID 98424663) has the molecular formula C30H35F4NO6 and a molecular weight of 581.60 g/mol. Its IUPAC name is (3aR,5R,7S,7aS)-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: (3aR,5R,7S,7aS)-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
• PubChem CID: 98424663
• Molecular Formula: C30H35F4NO6
• Molecular Weight: 581.60 g/mol
• Exact Mass: 581.24
• IUPAC Name: (3aR,5R,7S,7aS)-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
• SMILES: CC1(C)O[C@H]2[C@@H](OCc3ccc(C(F)(F)F)cc3)C[C@](OCc3ccccc3F)(C(=O)NC[C@@H]3CCCO3)C[C@H]2O1
• InChI: InChI=1S/C30H35F4NO6/c1-28(2)40-25-15-29(27(36)35-16-22-7-5-13-37-22,39-18-20-6-3-4-8-23(20)31)14-24(26(25)41-28)38-17-19-9-11-21(12-10-19)30(32,33)34/h3-4,6,8-12,22,24-26H,5,7,13-18H2,1-2H3,(H,35,36)/t22-,24-,25+,26-,29+/m0/s1
• InChIKey: NZUFUCHIMHFCPF-DIQJCLFTSA-N
• XLogP: 5.29
• TPSA: 75.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.60
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7S,7aS)-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?

The IUPAC name of (3aR,5R,7S,7aS)-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (CID 98424663) is (3aR,5R,7S,7aS)-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for (3aR,5R,7S,7aS)-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for (3aR,5R,7S,7aS)-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is CC1(C)O[C@H]2[C@@H](OCc3ccc(C(F)(F)F)cc3)C[C@](OCc3ccccc3F)(C(=O)NC[C@@H]3CCCO3)C[C@H]2O1.

What is the InChIKey of (3aR,5R,7S,7aS)-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?

The InChIKey is NZUFUCHIMHFCPF-DIQJCLFTSA-N. The full InChI is InChI=1S/C30H35F4NO6/c1-28(2)40-25-15-29(27(36)35-16-22-7-5-13-37-22,39-18-20-6-3-4-8-23(20)31)14-24(26(25)41-28)38-17-19-9-11-21(12-10-19)30(32,33)34/h3-4,6,8-12,22,24-26H,5,7,13-18H2,1-2H3,(H,35,36)/t22-,24-,25+,26-,29+/m0/s1.

What are the key properties of (3aR,5R,7S,7aS)-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?

(3aR,5R,7S,7aS)-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide has a molecular weight of 581.60 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R,7S,7aS)-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 98424663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).