3-[(S)-[[(1S,3S)-3-acetamidocyclohexanecarbonyl]amino]-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-4,5-dichloro-2-fluorophenolate

C24H29Cl2F2N2O3- — CID 170578659

IUPAC3-[(S)-[[(1S,3S)-3-acetamidocyclohexanecarbonyl]amino]-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-4,5-dichloro-2-fluorophenolate
SMILESCC(=O)N[C@H]1CCC[C@H](C(=O)N[C@H](c2c(F)c([O-])cc(Cl)c2Cl)C23CCC(F)(CC2)CC3)C1
InChIInChI=1S/C24H30Cl2F2N2O3/c1-13(31)29-15-4-2-3-14(11-15)22(33)30-21(18-19(26)16(25)12-17(32)20(18)27)23-5-8-24(28,9-6-23)10-7-23/h12,14-15,21,32H,2-11H2,1H3,(H,29,31)(H,30,33)/p-1/t14-,15-,21+,23?,24?/m0/s1
InChIKeyYJXJICXGLOYMMX-BGYLJHMJSA-M
MW502.41 g/mol
LogP5.12
Rot. Bonds5

About 3-[(S)-[[(1S,3S)-3-acetamidocyclohexanecarbonyl]amino]-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-4,5-dichloro-2-fluorophenolate

3-[(S)-[[(1S,3S)-3-acetamidocyclohexanecarbonyl]amino]-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-4,5-dichloro-2-fluorophenolate (PubChem CID 170578659) has the molecular formula C24H29Cl2F2N2O3- and a molecular weight of 502.41 g/mol. Its IUPAC name is 3-[(S)-[[(1S,3S)-3-acetamidocyclohexanecarbonyl]amino]-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-4,5-dichloro-2-fluorophenolate.

Molecular Properties

Compound Name3-[(S)-[[(1S,3S)-3-acetamidocyclohexanecarbonyl]amino]-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-4,5-dichloro-2-fluorophenolate
PubChem CID170578659
Molecular FormulaC24H29Cl2F2N2O3-
Molecular Weight502.41 g/mol
Exact Mass501.15
IUPAC Name3-[(S)-[[(1S,3S)-3-acetamidocyclohexanecarbonyl]amino]-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-4,5-dichloro-2-fluorophenolate
SMILESCC(=O)N[C@H]1CCC[C@H](C(=O)N[C@H](c2c(F)c([O-])cc(Cl)c2Cl)C23CCC(F)(CC2)CC3)C1
InChIInChI=1S/C24H30Cl2F2N2O3/c1-13(31)29-15-4-2-3-14(11-15)22(33)30-21(18-19(26)16(25)12-17(32)20(18)27)23-5-8-24(28,9-6-23)10-7-23/h12,14-15,21,32H,2-11H2,1H3,(H,29,31)(H,30,33)/p-1/t14-,15-,21+,23?,24?/m0/s1
InChIKeyYJXJICXGLOYMMX-BGYLJHMJSA-M
XLogP5.12
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.41
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[[(1S,3S)-3-acetamidocyclohexanecarbonyl]amino]-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-4,5-dichloro-2-fluorophenolate?
The IUPAC name of 3-[(S)-[[(1S,3S)-3-acetamidocyclohexanecarbonyl]amino]-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-4,5-dichloro-2-fluorophenolate (CID 170578659) is 3-[(S)-[[(1S,3S)-3-acetamidocyclohexanecarbonyl]amino]-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-4,5-dichloro-2-fluorophenolate.
What is the SMILES notation for 3-[(S)-[[(1S,3S)-3-acetamidocyclohexanecarbonyl]amino]-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-4,5-dichloro-2-fluorophenolate?
The canonical SMILES for 3-[(S)-[[(1S,3S)-3-acetamidocyclohexanecarbonyl]amino]-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-4,5-dichloro-2-fluorophenolate is CC(=O)N[C@H]1CCC[C@H](C(=O)N[C@H](c2c(F)c([O-])cc(Cl)c2Cl)C23CCC(F)(CC2)CC3)C1.
What is the InChIKey of 3-[(S)-[[(1S,3S)-3-acetamidocyclohexanecarbonyl]amino]-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-4,5-dichloro-2-fluorophenolate?
The InChIKey is YJXJICXGLOYMMX-BGYLJHMJSA-M. The full InChI is InChI=1S/C24H30Cl2F2N2O3/c1-13(31)29-15-4-2-3-14(11-15)22(33)30-21(18-19(26)16(25)12-17(32)20(18)27)23-5-8-24(28,9-6-23)10-7-23/h12,14-15,21,32H,2-11H2,1H3,(H,29,31)(H,30,33)/p-1/t14-,15-,21+,23?,24?/m0/s1.
What are the key properties of 3-[(S)-[[(1S,3S)-3-acetamidocyclohexanecarbonyl]amino]-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-4,5-dichloro-2-fluorophenolate?
3-[(S)-[[(1S,3S)-3-acetamidocyclohexanecarbonyl]amino]-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-4,5-dichloro-2-fluorophenolate has a molecular weight of 502.41 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[[(1S,3S)-3-acetamidocyclohexanecarbonyl]amino]-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-4,5-dichloro-2-fluorophenolate is sourced from PubChem (CID 170578659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).