[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C26H25F3N4O4S — CID 24685279

IUPAC[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C26H25F3N4O4S/c1-37-23-8-7-20(38(35,36)33-11-10-18-4-2-3-5-22(18)33)16-21(23)25(34)32-14-12-31(13-15-32)24-9-6-19(17-30-24)26(27,28)29/h2-9,16-17H,10-15H2,1H3
InChIKeyLDWALUAJFMSBHD-UHFFFAOYSA-N
MW546.57 g/mol
LogP3.82
Rot. Bonds5

About [5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 24685279) has the molecular formula C26H25F3N4O4S and a molecular weight of 546.57 g/mol. Its IUPAC name is [5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID24685279
Molecular FormulaC26H25F3N4O4S
Molecular Weight546.57 g/mol
Exact Mass546.15
IUPAC Name[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C26H25F3N4O4S/c1-37-23-8-7-20(38(35,36)33-11-10-18-4-2-3-5-22(18)33)16-21(23)25(34)32-14-12-31(13-15-32)24-9-6-19(17-30-24)26(27,28)29/h2-9,16-17H,10-15H2,1H3
InChIKeyLDWALUAJFMSBHD-UHFFFAOYSA-N
XLogP3.82
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide
CID 27810010
[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 55334797
5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoic acid
CID 832238
[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 69291063
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]methanone
CID 41022438
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]methanone
CID 41022439
5-(2,3-dihydroindol-1-ylsulfonyl)-N,N-diethyl-2-methoxybenzamide
CID 33237289
[2-(2-methoxyethoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55997456
N-cyclopentyl-5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzamide
CID 9214483
[3-(difluoromethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55740411
1-(4-methoxy-3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 2226308
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46628473

Frequently Asked Questions

What is the IUPAC name of [5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 24685279) is [5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of [5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is LDWALUAJFMSBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O4S/c1-37-23-8-7-20(38(35,36)33-11-10-18-4-2-3-5-22(18)33)16-21(23)25(34)32-14-12-31(13-15-32)24-9-6-19(17-30-24)26(27,28)29/h2-9,16-17H,10-15H2,1H3.
What are the key properties of [5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 546.57 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 24685279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).