(5-methylsulfonyl-1H-indol-2-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C20H19F3N4O3S — CID 3378889

IUPAC(5-methylsulfonyl-1H-indol-2-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc2[nH]c(C(=O)N3CCN(c4ncccc4C(F)(F)F)CC3)cc2c1
InChIInChI=1S/C20H19F3N4O3S/c1-31(29,30)14-4-5-16-13(11-14)12-17(25-16)19(28)27-9-7-26(8-10-27)18-15(20(21,22)23)3-2-6-24-18/h2-6,11-12,25H,7-10H2,1H3
InChIKeyFBHBHZZRXBVLBC-UHFFFAOYSA-N
MW452.46 g/mol
LogP2.95
Rot. Bonds3

About (5-methylsulfonyl-1H-indol-2-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

(5-methylsulfonyl-1H-indol-2-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 3378889) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is (5-methylsulfonyl-1H-indol-2-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-methylsulfonyl-1H-indol-2-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID3378889
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Name(5-methylsulfonyl-1H-indol-2-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc2[nH]c(C(=O)N3CCN(c4ncccc4C(F)(F)F)CC3)cc2c1
InChIInChI=1S/C20H19F3N4O3S/c1-31(29,30)14-4-5-16-13(11-14)12-17(25-16)19(28)27-9-7-26(8-10-27)18-15(20(21,22)23)3-2-6-24-18/h2-6,11-12,25H,7-10H2,1H3
InChIKeyFBHBHZZRXBVLBC-UHFFFAOYSA-N
XLogP2.95
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chloro-1H-indol-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 46556347
2-methyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 2781743
(1-methylpyrazol-4-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 172899991
methyl 5-bromo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-4-carboxylate
CID 58625859
4-oxo-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoic acid
CID 2741588
(6-nitro-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
CID 67693961
3,4,5-trimethyl-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide
CID 21477610
(5-methyl-1H-indol-2-yl)-(4-phenylpiperazin-1-yl)methanone
CID 3403714
[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
CID 121356327
N-(2-methylbutan-2-yl)-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide
CID 57323748
N-methyl-5-methylsulfonyl-1H-indole-2-carboxamide
CID 175836307
1H-indol-2-yl-[4-(3-pyrrolidin-1-ylquinoxalin-2-yl)piperazin-1-yl]methanone
CID 154835068

Frequently Asked Questions

What is the IUPAC name of (5-methylsulfonyl-1H-indol-2-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (5-methylsulfonyl-1H-indol-2-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 3378889) is (5-methylsulfonyl-1H-indol-2-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-methylsulfonyl-1H-indol-2-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-methylsulfonyl-1H-indol-2-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CS(=O)(=O)c1ccc2[nH]c(C(=O)N3CCN(c4ncccc4C(F)(F)F)CC3)cc2c1.
What is the InChIKey of (5-methylsulfonyl-1H-indol-2-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is FBHBHZZRXBVLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c1-31(29,30)14-4-5-16-13(11-14)12-17(25-16)19(28)27-9-7-26(8-10-27)18-15(20(21,22)23)3-2-6-24-18/h2-6,11-12,25H,7-10H2,1H3.
What are the key properties of (5-methylsulfonyl-1H-indol-2-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
(5-methylsulfonyl-1H-indol-2-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 452.46 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonyl-1H-indol-2-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 3378889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).