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

C22H20ClF5N4O2 — CID 134373278

IUPAC4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C22H20ClF5N4O2/c23-15-8-12-11-29-31-18(12)17(10-15)19(33)21(24,25)13-4-6-32(7-5-13)20(34)30-16-3-1-2-14(9-16)22(26,27)28/h1-3,8-11,13,19,33H,4-7H2,(H,29,31)(H,30,34)
InChIKeyWZKCLQLSPZVLHC-UHFFFAOYSA-N
MW502.87 g/mol
LogP5.85
Rot. Bonds4

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

4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 134373278) has the molecular formula C22H20ClF5N4O2 and a molecular weight of 502.87 g/mol. Its IUPAC name is 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID134373278
Molecular FormulaC22H20ClF5N4O2
Molecular Weight502.87 g/mol
Exact Mass502.12
IUPAC Name4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C22H20ClF5N4O2/c23-15-8-12-11-29-31-18(12)17(10-15)19(33)21(24,25)13-4-6-32(7-5-13)20(34)30-16-3-1-2-14(9-16)22(26,27)28/h1-3,8-11,13,19,33H,4-7H2,(H,29,31)(H,30,34)
InChIKeyWZKCLQLSPZVLHC-UHFFFAOYSA-N
XLogP5.85
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.87
LogP ≤ 55.85
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-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 134373278) is 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is O=C(Nc1cccc(C(F)(F)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-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is WZKCLQLSPZVLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF5N4O2/c23-15-8-12-11-29-31-18(12)17(10-15)19(33)21(24,25)13-4-6-32(7-5-13)20(34)30-16-3-1-2-14(9-16)22(26,27)28/h1-3,8-11,13,19,33H,4-7H2,(H,29,31)(H,30,34).
What are the key properties of 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 502.87 g/mol, XLogP of 5.85, 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-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 134373278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).