4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide

C21H20ClF3N4O2 — CID 134373305

IUPAC4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C21H20ClF3N4O2/c22-14-8-12-11-26-28-18(12)17(9-14)19(30)21(24,25)13-4-6-29(7-5-13)20(31)27-16-3-1-2-15(23)10-16/h1-3,8-11,13,19,30H,4-7H2,(H,26,28)(H,27,31)
InChIKeyXBBIXODWHBKLIL-UHFFFAOYSA-N
MW452.86 g/mol
LogP4.97
Rot. Bonds4

About 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide

4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide (PubChem CID 134373305) has the molecular formula C21H20ClF3N4O2 and a molecular weight of 452.86 g/mol. Its IUPAC name is 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide
PubChem CID134373305
Molecular FormulaC21H20ClF3N4O2
Molecular Weight452.86 g/mol
Exact Mass452.12
IUPAC Name4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C21H20ClF3N4O2/c22-14-8-12-11-26-28-18(12)17(9-14)19(30)21(24,25)13-4-6-29(7-5-13)20(31)27-16-3-1-2-15(23)10-16/h1-3,8-11,13,19,30H,4-7H2,(H,26,28)(H,27,31)
InChIKeyXBBIXODWHBKLIL-UHFFFAOYSA-N
XLogP4.97
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.86
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide (CID 134373305) is 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide is O=C(Nc1cccc(F)c1)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1.
What is the InChIKey of 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide?
The InChIKey is XBBIXODWHBKLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2/c22-14-8-12-11-26-28-18(12)17(9-14)19(30)21(24,25)13-4-6-29(7-5-13)20(31)27-16-3-1-2-15(23)10-16/h1-3,8-11,13,19,30H,4-7H2,(H,26,28)(H,27,31).
What are the key properties of 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide?
4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide has a molecular weight of 452.86 g/mol, XLogP of 4.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 134373305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).