[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-(hydroxymethyl)-4-[(R)-methylsulfinyl]-2-phenylbutanoate;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide

C36H41Cl2F2N3O7S — CID 11239678

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-(hydroxymethyl)-4-[(R)-methylsulfinyl]-2-phenylbutanoate;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-(hydroxymethyl)-4-[(R)-methylsulfinyl]-2-phenylbutanoate;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide (PubChem CID 11239678) has the molecular formula C36H41Cl2F2N3O7S and a molecular weight of 768.71 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-(hydroxymethyl)-4-[(R)-methylsulfinyl]-2-phenylbutanoate;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-(hydroxymethyl)-4-[(R)-methylsulfinyl]-2-phenylbutanoate;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide
• PubChem CID: 11239678
• Molecular Formula: C36H41Cl2F2N3O7S
• Molecular Weight: 768.71 g/mol
• Exact Mass: 767.20
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-(hydroxymethyl)-4-[(R)-methylsulfinyl]-2-phenylbutanoate;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide
• SMILES: C[S@@](=O)CC[C@](CO)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1.O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
• InChI: InChI=1S/C19H27NO4S.C17H14Cl2F2N2O3/c1-25(23)12-9-19(14-21,16-5-3-2-4-6-16)18(22)24-17-13-20-10-7-15(17)8-11-20;18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h2-6,15,17,21H,7-14H2,1H3;3-7,9,17H,1-2,8H2,(H,22,23,24)/t17-,19+,25+;/m0./s1
• InChIKey: WHUMNIQXGXTXJB-XPTPVYCOSA-N
• XLogP: 6.35
• TPSA: 127.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.71
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-(hydroxymethyl)-4-[(R)-methylsulfinyl]-2-phenylbutanoate;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-(hydroxymethyl)-4-[(R)-methylsulfinyl]-2-phenylbutanoate;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide (CID 11239678) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-(hydroxymethyl)-4-[(R)-methylsulfinyl]-2-phenylbutanoate;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-(hydroxymethyl)-4-[(R)-methylsulfinyl]-2-phenylbutanoate;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-(hydroxymethyl)-4-[(R)-methylsulfinyl]-2-phenylbutanoate;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide is C[S@@](=O)CC[C@](CO)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1.O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-(hydroxymethyl)-4-[(R)-methylsulfinyl]-2-phenylbutanoate;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide?

The InChIKey is WHUMNIQXGXTXJB-XPTPVYCOSA-N. The full InChI is InChI=1S/C19H27NO4S.C17H14Cl2F2N2O3/c1-25(23)12-9-19(14-21,16-5-3-2-4-6-16)18(22)24-17-13-20-10-7-15(17)8-11-20;18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h2-6,15,17,21H,7-14H2,1H3;3-7,9,17H,1-2,8H2,(H,22,23,24)/t17-,19+,25+;/m0./s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-(hydroxymethyl)-4-[(R)-methylsulfinyl]-2-phenylbutanoate;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-(hydroxymethyl)-4-[(R)-methylsulfinyl]-2-phenylbutanoate;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide has a molecular weight of 768.71 g/mol, XLogP of 6.35, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-(hydroxymethyl)-4-[(R)-methylsulfinyl]-2-phenylbutanoate;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide is sourced from PubChem (CID 11239678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).