5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole

C21H22F3N3 — CID 59159006

IUPAC5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole
SMILESFC(F)(F)c1cccc(CN2CCCC(Cc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C21H22F3N3/c22-21(23,24)19-5-1-3-17(11-19)14-27-8-2-4-16(13-27)9-15-6-7-20-18(10-15)12-25-26-20/h1,3,5-7,10-12,16H,2,4,8-9,13-14H2,(H,25,26)
InChIKeyKJWZJDPKSHCNRO-UHFFFAOYSA-N
MW373.42 g/mol
LogP5.04
Rot. Bonds4

About 5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole

5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole (PubChem CID 59159006) has the molecular formula C21H22F3N3 and a molecular weight of 373.42 g/mol. Its IUPAC name is 5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole.

Molecular Properties

Compound Name5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole
PubChem CID59159006
Molecular FormulaC21H22F3N3
Molecular Weight373.42 g/mol
Exact Mass373.18
IUPAC Name5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole
SMILESFC(F)(F)c1cccc(CN2CCCC(Cc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C21H22F3N3/c22-21(23,24)19-5-1-3-17(11-19)14-27-8-2-4-16(13-27)9-15-6-7-20-18(10-15)12-25-26-20/h1,3,5-7,10-12,16H,2,4,8-9,13-14H2,(H,25,26)
InChIKeyKJWZJDPKSHCNRO-UHFFFAOYSA-N
XLogP5.04
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.42
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 158919158
5-[[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]methyl]-1H-indazole
CID 59159138
[4-[[(3R)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]methanamine
CID 59159018
5-[[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]methyl]-1H-indazole
CID 59159015
N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 57446055
N-[[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]methyl]acetamide
CID 59159183
5-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]methyl]-1H-indazole
CID 59159035
5-[[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methyl]-1H-indazole
CID 59159126
2-[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetamide
CID 59159110
(2R)-3-[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol
CID 59159044
N-[2-[3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]ethyl]acetamide
CID 59159156
2-[5-[[(3R)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]-2-methylphenoxy]ethanol
CID 59159114

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole?
The IUPAC name of 5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole (CID 59159006) is 5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole.
What is the SMILES notation for 5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole?
The canonical SMILES for 5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole is FC(F)(F)c1cccc(CN2CCCC(Cc3ccc4[nH]ncc4c3)C2)c1.
What is the InChIKey of 5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole?
The InChIKey is KJWZJDPKSHCNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3/c22-21(23,24)19-5-1-3-17(11-19)14-27-8-2-4-16(13-27)9-15-6-7-20-18(10-15)12-25-26-20/h1,3,5-7,10-12,16H,2,4,8-9,13-14H2,(H,25,26).
What are the key properties of 5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole?
5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole has a molecular weight of 373.42 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole is sourced from PubChem (CID 59159006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).