N-[3-(1H-indol-3-ylsulfonyl)-2-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine

C21H22F3N3O2S — CID 53304167

IUPACN-[3-(1H-indol-3-ylsulfonyl)-2-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine
SMILESCN1CCC(Nc2cccc(S(=O)(=O)c3c[nH]c4ccccc34)c2C(F)(F)F)CC1
InChIInChI=1S/C21H22F3N3O2S/c1-27-11-9-14(10-12-27)26-17-7-4-8-18(20(17)21(22,23)24)30(28,29)19-13-25-16-6-3-2-5-15(16)19/h2-8,13-14,25-26H,9-12H2,1H3
InChIKeyNZVPTPRQMVGCNO-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.53
Rot. Bonds4

About N-[3-(1H-indol-3-ylsulfonyl)-2-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine

N-[3-(1H-indol-3-ylsulfonyl)-2-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine (PubChem CID 53304167) has the molecular formula C21H22F3N3O2S and a molecular weight of 437.49 g/mol. Its IUPAC name is N-[3-(1H-indol-3-ylsulfonyl)-2-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[3-(1H-indol-3-ylsulfonyl)-2-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine
PubChem CID53304167
Molecular FormulaC21H22F3N3O2S
Molecular Weight437.49 g/mol
Exact Mass437.14
IUPAC NameN-[3-(1H-indol-3-ylsulfonyl)-2-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine
SMILESCN1CCC(Nc2cccc(S(=O)(=O)c3c[nH]c4ccccc34)c2C(F)(F)F)CC1
InChIInChI=1S/C21H22F3N3O2S/c1-27-11-9-14(10-12-27)26-17-7-4-8-18(20(17)21(22,23)24)30(28,29)19-13-25-16-6-3-2-5-15(16)19/h2-8,13-14,25-26H,9-12H2,1H3
InChIKeyNZVPTPRQMVGCNO-UHFFFAOYSA-N
XLogP4.53
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-indol-3-ylsulfonyl)-2-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine?
The IUPAC name of N-[3-(1H-indol-3-ylsulfonyl)-2-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine (CID 53304167) is N-[3-(1H-indol-3-ylsulfonyl)-2-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[3-(1H-indol-3-ylsulfonyl)-2-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine?
The canonical SMILES for N-[3-(1H-indol-3-ylsulfonyl)-2-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine is CN1CCC(Nc2cccc(S(=O)(=O)c3c[nH]c4ccccc34)c2C(F)(F)F)CC1.
What is the InChIKey of N-[3-(1H-indol-3-ylsulfonyl)-2-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine?
The InChIKey is NZVPTPRQMVGCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2S/c1-27-11-9-14(10-12-27)26-17-7-4-8-18(20(17)21(22,23)24)30(28,29)19-13-25-16-6-3-2-5-15(16)19/h2-8,13-14,25-26H,9-12H2,1H3.
What are the key properties of N-[3-(1H-indol-3-ylsulfonyl)-2-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine?
N-[3-(1H-indol-3-ylsulfonyl)-2-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine has a molecular weight of 437.49 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-indol-3-ylsulfonyl)-2-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 53304167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).