2-cyclohexyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(trifluoromethylsulfonyl)-2,3-dihydroindole

C21H23F6N3O2S — CID 58200700

IUPAC2-cyclohexyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(trifluoromethylsulfonyl)-2,3-dihydroindole
SMILESCCn1nc(C(F)(F)F)cc1-c1ccc2c(c1)CC(C1CCCCC1)N2S(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H23F6N3O2S/c1-2-29-17(12-19(28-29)20(22,23)24)14-8-9-16-15(10-14)11-18(13-6-4-3-5-7-13)30(16)33(31,32)21(25,26)27/h8-10,12-13,18H,2-7,11H2,1H3
InChIKeyNVQDNFKZPBZBOE-UHFFFAOYSA-N
MW495.49 g/mol
LogP5.75
Rot. Bonds4

About 2-cyclohexyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(trifluoromethylsulfonyl)-2,3-dihydroindole

2-cyclohexyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(trifluoromethylsulfonyl)-2,3-dihydroindole (PubChem CID 58200700) has the molecular formula C21H23F6N3O2S and a molecular weight of 495.49 g/mol. Its IUPAC name is 2-cyclohexyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(trifluoromethylsulfonyl)-2,3-dihydroindole.

Molecular Properties

Compound Name2-cyclohexyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(trifluoromethylsulfonyl)-2,3-dihydroindole
PubChem CID58200700
Molecular FormulaC21H23F6N3O2S
Molecular Weight495.49 g/mol
Exact Mass495.14
IUPAC Name2-cyclohexyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(trifluoromethylsulfonyl)-2,3-dihydroindole
SMILESCCn1nc(C(F)(F)F)cc1-c1ccc2c(c1)CC(C1CCCCC1)N2S(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H23F6N3O2S/c1-2-29-17(12-19(28-29)20(22,23)24)14-8-9-16-15(10-14)11-18(13-6-4-3-5-7-13)30(16)33(31,32)21(25,26)27/h8-10,12-13,18H,2-7,11H2,1H3
InChIKeyNVQDNFKZPBZBOE-UHFFFAOYSA-N
XLogP5.75
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.49
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclohexyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3-dihydro-1H-indole
CID 58200603
2-cyclohexyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3-dihydro-1H-indole;5-[2-cyclohexyl-1-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-5-yl]-1-ethyl-3-(trifluoromethyl)pyrazole
CID 159669703
1-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methylmethanamine
CID 177142047
5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(oxan-4-yl)-1H-indole
CID 58200577
4-cyclohexyl-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
CID 19356017
tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 67042182
N-cyclohexyl-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 46104689
1-(cyclohexylmethyl)-5-methyl-3-(trifluoromethyl)pyrazole
CID 70919591
(2S)-5-phenyl-2-[(E)-2-phenylethenyl]-1-(trifluoromethylsulfonyl)-2,3-dihydroindole
CID 155933576
2-(2,3-dihydropyridin-4-yl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole
CID 174651363
1-ethyl-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole
CID 70851896
(3aR,7aS)-1-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 86276451

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(trifluoromethylsulfonyl)-2,3-dihydroindole?
The IUPAC name of 2-cyclohexyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(trifluoromethylsulfonyl)-2,3-dihydroindole (CID 58200700) is 2-cyclohexyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(trifluoromethylsulfonyl)-2,3-dihydroindole.
What is the SMILES notation for 2-cyclohexyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(trifluoromethylsulfonyl)-2,3-dihydroindole?
The canonical SMILES for 2-cyclohexyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(trifluoromethylsulfonyl)-2,3-dihydroindole is CCn1nc(C(F)(F)F)cc1-c1ccc2c(c1)CC(C1CCCCC1)N2S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-cyclohexyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(trifluoromethylsulfonyl)-2,3-dihydroindole?
The InChIKey is NVQDNFKZPBZBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F6N3O2S/c1-2-29-17(12-19(28-29)20(22,23)24)14-8-9-16-15(10-14)11-18(13-6-4-3-5-7-13)30(16)33(31,32)21(25,26)27/h8-10,12-13,18H,2-7,11H2,1H3.
What are the key properties of 2-cyclohexyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(trifluoromethylsulfonyl)-2,3-dihydroindole?
2-cyclohexyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(trifluoromethylsulfonyl)-2,3-dihydroindole has a molecular weight of 495.49 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(trifluoromethylsulfonyl)-2,3-dihydroindole is sourced from PubChem (CID 58200700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).