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

C21H21ClF2N4O2 — CID 134373508

IUPAC4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-phenylpiperidine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C21H21ClF2N4O2/c22-15-10-13-12-25-27-18(13)17(11-15)19(29)21(23,24)14-6-8-28(9-7-14)20(30)26-16-4-2-1-3-5-16/h1-5,10-12,14,19,29H,6-9H2,(H,25,27)(H,26,30)
InChIKeyCYUASVFLDIGUQK-UHFFFAOYSA-N
MW434.87 g/mol
LogP4.83
Rot. Bonds4

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

4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-phenylpiperidine-1-carboxamide (PubChem CID 134373508) has the molecular formula C21H21ClF2N4O2 and a molecular weight of 434.87 g/mol. Its IUPAC name is 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-phenylpiperidine-1-carboxamide
PubChem CID134373508
Molecular FormulaC21H21ClF2N4O2
Molecular Weight434.87 g/mol
Exact Mass434.13
IUPAC Name4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-phenylpiperidine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C21H21ClF2N4O2/c22-15-10-13-12-25-27-18(13)17(11-15)19(29)21(23,24)14-6-8-28(9-7-14)20(30)26-16-4-2-1-3-5-16/h1-5,10-12,14,19,29H,6-9H2,(H,25,27)(H,26,30)
InChIKeyCYUASVFLDIGUQK-UHFFFAOYSA-N
XLogP4.83
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.87
LogP ≤ 54.83
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-phenylpiperidine-1-carboxamide?
The IUPAC name of 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-phenylpiperidine-1-carboxamide (CID 134373508) is 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-phenylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-phenylpiperidine-1-carboxamide?
The canonical SMILES for 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-phenylpiperidine-1-carboxamide is O=C(Nc1ccccc1)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-phenylpiperidine-1-carboxamide?
The InChIKey is CYUASVFLDIGUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O2/c22-15-10-13-12-25-27-18(13)17(11-15)19(29)21(23,24)14-6-8-28(9-7-14)20(30)26-16-4-2-1-3-5-16/h1-5,10-12,14,19,29H,6-9H2,(H,25,27)(H,26,30).
What are the key properties of 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-phenylpiperidine-1-carboxamide?
4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-phenylpiperidine-1-carboxamide has a molecular weight of 434.87 g/mol, XLogP of 4.83, 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-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 134373508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).