(1S,2S,3R)-1-fluoro-2-(3-fluoro-2-methylphenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-hydroxycyclopropane-1-carboxamide

C20H15F3N2O2S — CID 72950690

IUPAC(1S,2S,3R)-1-fluoro-2-(3-fluoro-2-methylphenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-hydroxycyclopropane-1-carboxamide
SMILESCc1c(F)cccc1[C@@H]1[C@@H](c2cnc(-c3ccc(F)cc3)s2)[C@]1(F)C(=O)NO
InChIInChI=1S/C20H15F3N2O2S/c1-10-13(3-2-4-14(10)22)16-17(20(16,23)19(26)25-27)15-9-24-18(28-15)11-5-7-12(21)8-6-11/h2-9,16-17,27H,1H3,(H,25,26)/t16-,17-,20+/m1/s1
InChIKeyPCTMPDSOAZURLN-HLIPFELVSA-N
MW404.41 g/mol
LogP4.49
Rot. Bonds4

About (1S,2S,3R)-1-fluoro-2-(3-fluoro-2-methylphenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-hydroxycyclopropane-1-carboxamide

(1S,2S,3R)-1-fluoro-2-(3-fluoro-2-methylphenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-hydroxycyclopropane-1-carboxamide (PubChem CID 72950690) has the molecular formula C20H15F3N2O2S and a molecular weight of 404.41 g/mol. Its IUPAC name is (1S,2S,3R)-1-fluoro-2-(3-fluoro-2-methylphenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-hydroxycyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R)-1-fluoro-2-(3-fluoro-2-methylphenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-hydroxycyclopropane-1-carboxamide
PubChem CID72950690
Molecular FormulaC20H15F3N2O2S
Molecular Weight404.41 g/mol
Exact Mass404.08
IUPAC Name(1S,2S,3R)-1-fluoro-2-(3-fluoro-2-methylphenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-hydroxycyclopropane-1-carboxamide
SMILESCc1c(F)cccc1[C@@H]1[C@@H](c2cnc(-c3ccc(F)cc3)s2)[C@]1(F)C(=O)NO
InChIInChI=1S/C20H15F3N2O2S/c1-10-13(3-2-4-14(10)22)16-17(20(16,23)19(26)25-27)15-9-24-18(28-15)11-5-7-12(21)8-6-11/h2-9,16-17,27H,1H3,(H,25,26)/t16-,17-,20+/m1/s1
InChIKeyPCTMPDSOAZURLN-HLIPFELVSA-N
XLogP4.49
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-1-fluoro-2-(3-fluoro-2-methylphenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-hydroxycyclopropane-1-carboxamide?
The IUPAC name of (1S,2S,3R)-1-fluoro-2-(3-fluoro-2-methylphenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-hydroxycyclopropane-1-carboxamide (CID 72950690) is (1S,2S,3R)-1-fluoro-2-(3-fluoro-2-methylphenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-hydroxycyclopropane-1-carboxamide.
What is the SMILES notation for (1S,2S,3R)-1-fluoro-2-(3-fluoro-2-methylphenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-hydroxycyclopropane-1-carboxamide?
The canonical SMILES for (1S,2S,3R)-1-fluoro-2-(3-fluoro-2-methylphenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-hydroxycyclopropane-1-carboxamide is Cc1c(F)cccc1[C@@H]1[C@@H](c2cnc(-c3ccc(F)cc3)s2)[C@]1(F)C(=O)NO.
What is the InChIKey of (1S,2S,3R)-1-fluoro-2-(3-fluoro-2-methylphenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-hydroxycyclopropane-1-carboxamide?
The InChIKey is PCTMPDSOAZURLN-HLIPFELVSA-N. The full InChI is InChI=1S/C20H15F3N2O2S/c1-10-13(3-2-4-14(10)22)16-17(20(16,23)19(26)25-27)15-9-24-18(28-15)11-5-7-12(21)8-6-11/h2-9,16-17,27H,1H3,(H,25,26)/t16-,17-,20+/m1/s1.
What are the key properties of (1S,2S,3R)-1-fluoro-2-(3-fluoro-2-methylphenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-hydroxycyclopropane-1-carboxamide?
(1S,2S,3R)-1-fluoro-2-(3-fluoro-2-methylphenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-hydroxycyclopropane-1-carboxamide has a molecular weight of 404.41 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-1-fluoro-2-(3-fluoro-2-methylphenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-hydroxycyclopropane-1-carboxamide is sourced from PubChem (CID 72950690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).