methyl (1R,2S)-1-[(2S,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylate

C23H26F3N3O4S — CID 69074790

IUPACmethyl (1R,2S)-1-[(2S,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2[C@@H]1S(=O)(=O)N1C[C@H](C)N(c2ccc(C(F)(F)F)cn2)C[C@@H]1C
InChIInChI=1S/C23H26F3N3O4S/c1-14-13-29(15(2)12-28(14)20-9-8-17(11-27-20)23(24,25)26)34(31,32)21-18-7-5-4-6-16(18)10-19(21)22(30)33-3/h4-9,11,14-15,19,21H,10,12-13H2,1-3H3/t14-,15-,19+,21-/m0/s1
InChIKeyHEASEBUUTXTDTI-VDKWYEAUSA-N
MW497.54 g/mol
LogP3.42
Rot. Bonds4

About methyl (1R,2S)-1-[(2S,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylate

methyl (1R,2S)-1-[(2S,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylate (PubChem CID 69074790) has the molecular formula C23H26F3N3O4S and a molecular weight of 497.54 g/mol. Its IUPAC name is methyl (1R,2S)-1-[(2S,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S)-1-[(2S,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylate
PubChem CID69074790
Molecular FormulaC23H26F3N3O4S
Molecular Weight497.54 g/mol
Exact Mass497.16
IUPAC Namemethyl (1R,2S)-1-[(2S,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2[C@@H]1S(=O)(=O)N1C[C@H](C)N(c2ccc(C(F)(F)F)cn2)C[C@@H]1C
InChIInChI=1S/C23H26F3N3O4S/c1-14-13-29(15(2)12-28(14)20-9-8-17(11-27-20)23(24,25)26)34(31,32)21-18-7-5-4-6-16(18)10-19(21)22(30)33-3/h4-9,11,14-15,19,21H,10,12-13H2,1-3H3/t14-,15-,19+,21-/m0/s1
InChIKeyHEASEBUUTXTDTI-VDKWYEAUSA-N
XLogP3.42
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1R,2S)-1-[(2S,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylate with MolForge

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Related Compounds

(1S,2R)-1-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 69065891
2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1-methyl-2,3-dihydroindene-1-carboxylic acid
CID 69070292
1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 69064567
(3S)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 133270447
4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 63721228
(2R,6S)-1-(2,3-dihydro-1H-inden-4-ylsulfonyl)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 141185685
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 86625881
N-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-3-carboxamide
CID 165434491
2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydroisoindole
CID 171327222
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 67001614
benzyl 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate
CID 174648293
(2R,3R)-3-methyl-4-methylsulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 144958529

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S)-1-[(2S,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylate?
The IUPAC name of methyl (1R,2S)-1-[(2S,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylate (CID 69074790) is methyl (1R,2S)-1-[(2S,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylate.
What is the SMILES notation for methyl (1R,2S)-1-[(2S,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylate?
The canonical SMILES for methyl (1R,2S)-1-[(2S,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylate is COC(=O)[C@@H]1Cc2ccccc2[C@@H]1S(=O)(=O)N1C[C@H](C)N(c2ccc(C(F)(F)F)cn2)C[C@@H]1C.
What is the InChIKey of methyl (1R,2S)-1-[(2S,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylate?
The InChIKey is HEASEBUUTXTDTI-VDKWYEAUSA-N. The full InChI is InChI=1S/C23H26F3N3O4S/c1-14-13-29(15(2)12-28(14)20-9-8-17(11-27-20)23(24,25)26)34(31,32)21-18-7-5-4-6-16(18)10-19(21)22(30)33-3/h4-9,11,14-15,19,21H,10,12-13H2,1-3H3/t14-,15-,19+,21-/m0/s1.
What are the key properties of methyl (1R,2S)-1-[(2S,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylate?
methyl (1R,2S)-1-[(2S,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylate has a molecular weight of 497.54 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S)-1-[(2S,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylate is sourced from PubChem (CID 69074790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).