2-(3-chloro-4-fluorophenyl)-1-[4-[(2R)-2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone

C22H20Cl2F3N3O2 — CID 134373311

IUPAC2-(3-chloro-4-fluorophenyl)-1-[4-[(2R)-2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)c(Cl)c1)N1CCC(C(F)(F)[C@H](O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C22H20Cl2F3N3O2/c23-15-9-13-11-28-29-20(13)16(10-15)21(32)22(26,27)14-3-5-30(6-4-14)19(31)8-12-1-2-18(25)17(24)7-12/h1-2,7,9-11,14,21,32H,3-6,8H2,(H,28,29)/t21-/m1/s1
InChIKeyQTOWQPNXWOZSSW-OAQYLSRUSA-N
MW486.32 g/mol
LogP5.16
Rot. Bonds5

About 2-(3-chloro-4-fluorophenyl)-1-[4-[(2R)-2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone

2-(3-chloro-4-fluorophenyl)-1-[4-[(2R)-2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone (PubChem CID 134373311) has the molecular formula C22H20Cl2F3N3O2 and a molecular weight of 486.32 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-[4-[(2R)-2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-[4-[(2R)-2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone
PubChem CID134373311
Molecular FormulaC22H20Cl2F3N3O2
Molecular Weight486.32 g/mol
Exact Mass485.09
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-[4-[(2R)-2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)c(Cl)c1)N1CCC(C(F)(F)[C@H](O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C22H20Cl2F3N3O2/c23-15-9-13-11-28-29-20(13)16(10-15)21(32)22(26,27)14-3-5-30(6-4-14)19(31)8-12-1-2-18(25)17(24)7-12/h1-2,7,9-11,14,21,32H,3-6,8H2,(H,28,29)/t21-/m1/s1
InChIKeyQTOWQPNXWOZSSW-OAQYLSRUSA-N
XLogP5.16
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.32
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-Chloro-1h-indazol-7-yl)-2-((4-(4-fluorophenyl)-1-methylpiperidin-4-yl)methoxy)acetic acid trifluoroacetic acid salt
CID 25161091
2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetic acid
CID 25161092
2-(5-Chloro-1h-indazol-7-yl)-2-((4-(4-fluorophenyl)-1-methylpiperidin-4-yl)methoxy)-n,n-dimethylacetamide trifluoroacetic acid salt
CID 25161094
2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]-N,N-dimethylacetamide
CID 25161095
tert-butyl 4-[[(1R)-1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 57545937
2-((1-(tert-Butoxycarbonyl)-4-(4-fluorophenyl)piperidin-4-yl)methoxy)-2-(5-chloro-1H-indazol-7-yl)acetic acid
CID 57546076
tert-Butyl 4-((1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy)methyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 57546100
tert-butyl 4-[[(1S)-1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 57546239
4-[[1-(5-chloro-1H-indazol-7-yl)-2-(dimethylamino)-2-oxoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 67403492
Methyl 2-(5-chloro-1h-indazol-7-yl)-2-((4-(4-fluorophenyl)-1-methylpiperidin-4-yl)methoxy)acetate trifluoroacetic acid salt
CID 67403905
4-[[1-(5-chloro-1H-indazol-7-yl)-2-hydroxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 67404577
4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 67404697

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-[4-[(2R)-2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-[4-[(2R)-2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone (CID 134373311) is 2-(3-chloro-4-fluorophenyl)-1-[4-[(2R)-2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-[4-[(2R)-2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-[4-[(2R)-2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone is O=C(Cc1ccc(F)c(Cl)c1)N1CCC(C(F)(F)[C@H](O)c2cc(Cl)cc3cn[nH]c23)CC1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-[4-[(2R)-2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone?
The InChIKey is QTOWQPNXWOZSSW-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H20Cl2F3N3O2/c23-15-9-13-11-28-29-20(13)16(10-15)21(32)22(26,27)14-3-5-30(6-4-14)19(31)8-12-1-2-18(25)17(24)7-12/h1-2,7,9-11,14,21,32H,3-6,8H2,(H,28,29)/t21-/m1/s1.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-[4-[(2R)-2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone?
2-(3-chloro-4-fluorophenyl)-1-[4-[(2R)-2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone has a molecular weight of 486.32 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-[4-[(2R)-2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 134373311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).