2-benzoyloxyethyl-[[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl]-dimethylazanium

C38H44F2N5O5+ — CID 118363691

IUPAC2-benzoyloxyethyl-[[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl]-dimethylazanium
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc([C@](C)(O)C3CCC(C(=O)OC[N+](C)(C)CCOC(=O)c4ccccc4)CC3)nc2)c1
InChIInChI=1S/C38H44F2N5O5/c1-25-20-31(43-34(21-25)44-33-22-28(35(39)40)16-17-41-33)29-12-15-32(42-23-29)38(2,48)30-13-10-27(11-14-30)37(47)50-24-45(3,4)18-19-49-36(46)26-8-6-5-7-9-26/h5-9,12,15-17,20-23,27,30,35,48H,10-11,13-14,18-19,24H2,1-4H3,(H,41,43,44)/q+1/t27?,30?,38-/m1/s1
InChIKeyDHQFPXAYYUJCSZ-BPLHBMBMSA-N
MW688.80 g/mol
LogP6.98
Rot. Bonds13

About 2-benzoyloxyethyl-[[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl]-dimethylazanium

2-benzoyloxyethyl-[[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl]-dimethylazanium (PubChem CID 118363691) has the molecular formula C38H44F2N5O5+ and a molecular weight of 688.80 g/mol. Its IUPAC name is 2-benzoyloxyethyl-[[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl]-dimethylazanium.

Molecular Properties

Compound Name2-benzoyloxyethyl-[[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl]-dimethylazanium
PubChem CID118363691
Molecular FormulaC38H44F2N5O5+
Molecular Weight688.80 g/mol
Exact Mass688.33
IUPAC Name2-benzoyloxyethyl-[[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl]-dimethylazanium
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc([C@](C)(O)C3CCC(C(=O)OC[N+](C)(C)CCOC(=O)c4ccccc4)CC3)nc2)c1
InChIInChI=1S/C38H44F2N5O5/c1-25-20-31(43-34(21-25)44-33-22-28(35(39)40)16-17-41-33)29-12-15-32(42-23-29)38(2,48)30-13-10-27(11-14-30)37(47)50-24-45(3,4)18-19-49-36(46)26-8-6-5-7-9-26/h5-9,12,15-17,20-23,27,30,35,48H,10-11,13-14,18-19,24H2,1-4H3,(H,41,43,44)/q+1/t27?,30?,38-/m1/s1
InChIKeyDHQFPXAYYUJCSZ-BPLHBMBMSA-N
XLogP6.98
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.80
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxyethyl-[[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl]-dimethylazanium?
The IUPAC name of 2-benzoyloxyethyl-[[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl]-dimethylazanium (CID 118363691) is 2-benzoyloxyethyl-[[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl]-dimethylazanium.
What is the SMILES notation for 2-benzoyloxyethyl-[[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl]-dimethylazanium?
The canonical SMILES for 2-benzoyloxyethyl-[[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl]-dimethylazanium is Cc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc([C@](C)(O)C3CCC(C(=O)OC[N+](C)(C)CCOC(=O)c4ccccc4)CC3)nc2)c1.
What is the InChIKey of 2-benzoyloxyethyl-[[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl]-dimethylazanium?
The InChIKey is DHQFPXAYYUJCSZ-BPLHBMBMSA-N. The full InChI is InChI=1S/C38H44F2N5O5/c1-25-20-31(43-34(21-25)44-33-22-28(35(39)40)16-17-41-33)29-12-15-32(42-23-29)38(2,48)30-13-10-27(11-14-30)37(47)50-24-45(3,4)18-19-49-36(46)26-8-6-5-7-9-26/h5-9,12,15-17,20-23,27,30,35,48H,10-11,13-14,18-19,24H2,1-4H3,(H,41,43,44)/q+1/t27?,30?,38-/m1/s1.
What are the key properties of 2-benzoyloxyethyl-[[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl]-dimethylazanium?
2-benzoyloxyethyl-[[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl]-dimethylazanium has a molecular weight of 688.80 g/mol, XLogP of 6.98, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxyethyl-[[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl]-dimethylazanium is sourced from PubChem (CID 118363691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).