N-[2-fluoro-5-[[5-(trifluoromethyl)-1H-indol-3-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine

C21H21F4N3O2S — CID 53303855

IUPACN-[2-fluoro-5-[[5-(trifluoromethyl)-1H-indol-3-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine
SMILESCN1CCC(Nc2cc(S(=O)(=O)c3c[nH]c4ccc(C(F)(F)F)cc34)ccc2F)CC1
InChIInChI=1S/C21H21F4N3O2S/c1-28-8-6-14(7-9-28)27-19-11-15(3-4-17(19)22)31(29,30)20-12-26-18-5-2-13(10-16(18)20)21(23,24)25/h2-5,10-12,14,26-27H,6-9H2,1H3
InChIKeyQBKXHJSHGNEJRK-UHFFFAOYSA-N
MW455.48 g/mol
LogP4.66
Rot. Bonds4

About N-[2-fluoro-5-[[5-(trifluoromethyl)-1H-indol-3-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine

N-[2-fluoro-5-[[5-(trifluoromethyl)-1H-indol-3-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine (PubChem CID 53303855) has the molecular formula C21H21F4N3O2S and a molecular weight of 455.48 g/mol. Its IUPAC name is N-[2-fluoro-5-[[5-(trifluoromethyl)-1H-indol-3-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[2-fluoro-5-[[5-(trifluoromethyl)-1H-indol-3-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine
PubChem CID53303855
Molecular FormulaC21H21F4N3O2S
Molecular Weight455.48 g/mol
Exact Mass455.13
IUPAC NameN-[2-fluoro-5-[[5-(trifluoromethyl)-1H-indol-3-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine
SMILESCN1CCC(Nc2cc(S(=O)(=O)c3c[nH]c4ccc(C(F)(F)F)cc34)ccc2F)CC1
InChIInChI=1S/C21H21F4N3O2S/c1-28-8-6-14(7-9-28)27-19-11-15(3-4-17(19)22)31(29,30)20-12-26-18-5-2-13(10-16(18)20)21(23,24)25/h2-5,10-12,14,26-27H,6-9H2,1H3
InChIKeyQBKXHJSHGNEJRK-UHFFFAOYSA-N
XLogP4.66
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine
CID 55144195
N-[2-chloro-5-[(6-fluoro-1H-indol-3-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine
CID 53303754
N-[3-(1H-indol-3-ylsulfonyl)-2-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine
CID 53304167
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine
CID 43714555
4-[2-fluoro-5-(trifluoromethyl)anilino]piperidine-1-carboxamide
CID 63037864
N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 79741047
N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine
CID 63037005
4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 67170062
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylazepan-4-amine
CID 65070888
N-[2,4-bis(methylsulfonyl)phenyl]-1-methylpiperidin-4-amine
CID 51074560
N-[5-(5-bromo-2-methoxyphenyl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride
CID 53302892
methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane
CID 157136728

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[[5-(trifluoromethyl)-1H-indol-3-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine?
The IUPAC name of N-[2-fluoro-5-[[5-(trifluoromethyl)-1H-indol-3-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine (CID 53303855) is N-[2-fluoro-5-[[5-(trifluoromethyl)-1H-indol-3-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[2-fluoro-5-[[5-(trifluoromethyl)-1H-indol-3-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine?
The canonical SMILES for N-[2-fluoro-5-[[5-(trifluoromethyl)-1H-indol-3-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine is CN1CCC(Nc2cc(S(=O)(=O)c3c[nH]c4ccc(C(F)(F)F)cc34)ccc2F)CC1.
What is the InChIKey of N-[2-fluoro-5-[[5-(trifluoromethyl)-1H-indol-3-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine?
The InChIKey is QBKXHJSHGNEJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O2S/c1-28-8-6-14(7-9-28)27-19-11-15(3-4-17(19)22)31(29,30)20-12-26-18-5-2-13(10-16(18)20)21(23,24)25/h2-5,10-12,14,26-27H,6-9H2,1H3.
What are the key properties of N-[2-fluoro-5-[[5-(trifluoromethyl)-1H-indol-3-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine?
N-[2-fluoro-5-[[5-(trifluoromethyl)-1H-indol-3-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine has a molecular weight of 455.48 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[[5-(trifluoromethyl)-1H-indol-3-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 53303855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).