(1S,3S,4S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-fluorocyclopentane-1-carboxamide

C22H25Cl2F3N2O3 — CID 170330297

IUPAC(1S,3S,4S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-fluorocyclopentane-1-carboxamide
SMILESCC(=O)N[C@H]1C[C@H](C(=O)N[C@H](c2c(F)c(O)cc(Cl)c2Cl)C23CCC(F)(CC2)C3)C[C@@H]1F
InChIInChI=1S/C22H25Cl2F3N2O3/c1-10(30)28-14-7-11(6-13(14)25)20(32)29-19(21-2-4-22(27,9-21)5-3-21)16-17(24)12(23)8-15(31)18(16)26/h8,11,13-14,19,31H,2-7,9H2,1H3,(H,28,30)(H,29,32)/t11-,13+,14+,19-,21?,22?/m1/s1
InChIKeyLZOZBVWGROMAEJ-XDSOHSDRSA-N
MW493.35 g/mol
LogP4.92
Rot. Bonds5

About (1S,3S,4S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-fluorocyclopentane-1-carboxamide

(1S,3S,4S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-fluorocyclopentane-1-carboxamide (PubChem CID 170330297) has the molecular formula C22H25Cl2F3N2O3 and a molecular weight of 493.35 g/mol. Its IUPAC name is (1S,3S,4S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-fluorocyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-fluorocyclopentane-1-carboxamide
PubChem CID170330297
Molecular FormulaC22H25Cl2F3N2O3
Molecular Weight493.35 g/mol
Exact Mass492.12
IUPAC Name(1S,3S,4S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-fluorocyclopentane-1-carboxamide
SMILESCC(=O)N[C@H]1C[C@H](C(=O)N[C@H](c2c(F)c(O)cc(Cl)c2Cl)C23CCC(F)(CC2)C3)C[C@@H]1F
InChIInChI=1S/C22H25Cl2F3N2O3/c1-10(30)28-14-7-11(6-13(14)25)20(32)29-19(21-2-4-22(27,9-21)5-3-21)16-17(24)12(23)8-15(31)18(16)26/h8,11,13-14,19,31H,2-7,9H2,1H3,(H,28,30)(H,29,32)/t11-,13+,14+,19-,21?,22?/m1/s1
InChIKeyLZOZBVWGROMAEJ-XDSOHSDRSA-N
XLogP4.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 54.92
H-Bond Donors ≤ 53
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 (1S,3S,4S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-fluorocyclopentane-1-carboxamide?
The IUPAC name of (1S,3S,4S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-fluorocyclopentane-1-carboxamide (CID 170330297) is (1S,3S,4S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-fluorocyclopentane-1-carboxamide.
What is the SMILES notation for (1S,3S,4S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-fluorocyclopentane-1-carboxamide?
The canonical SMILES for (1S,3S,4S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-fluorocyclopentane-1-carboxamide is CC(=O)N[C@H]1C[C@H](C(=O)N[C@H](c2c(F)c(O)cc(Cl)c2Cl)C23CCC(F)(CC2)C3)C[C@@H]1F.
What is the InChIKey of (1S,3S,4S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-fluorocyclopentane-1-carboxamide?
The InChIKey is LZOZBVWGROMAEJ-XDSOHSDRSA-N. The full InChI is InChI=1S/C22H25Cl2F3N2O3/c1-10(30)28-14-7-11(6-13(14)25)20(32)29-19(21-2-4-22(27,9-21)5-3-21)16-17(24)12(23)8-15(31)18(16)26/h8,11,13-14,19,31H,2-7,9H2,1H3,(H,28,30)(H,29,32)/t11-,13+,14+,19-,21?,22?/m1/s1.
What are the key properties of (1S,3S,4S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-fluorocyclopentane-1-carboxamide?
(1S,3S,4S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-fluorocyclopentane-1-carboxamide has a molecular weight of 493.35 g/mol, XLogP of 4.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-fluorocyclopentane-1-carboxamide is sourced from PubChem (CID 170330297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).