(1S,2S,4S)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

C19H25F3N2O5S — CID 68791712

IUPAC(1S,2S,4S)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCO[C@H]1C[C@@H](S(=O)(=O)c2ccc(N3CCN(C)CC3)cc2C(F)(F)F)C[C@@H]1C(=O)O
InChIInChI=1S/C19H25F3N2O5S/c1-23-5-7-24(8-6-23)12-3-4-17(15(9-12)19(20,21)22)30(27,28)13-10-14(18(25)26)16(11-13)29-2/h3-4,9,13-14,16H,5-8,10-11H2,1-2H3,(H,25,26)/t13-,14-,16-/m0/s1
InChIKeyAMCBQNOUQPWIGQ-DZKIICNBSA-N
MW450.48 g/mol
LogP2.11
Rot. Bonds5

About (1S,2S,4S)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

(1S,2S,4S)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (PubChem CID 68791712) has the molecular formula C19H25F3N2O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is (1S,2S,4S)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
PubChem CID68791712
Molecular FormulaC19H25F3N2O5S
Molecular Weight450.48 g/mol
Exact Mass450.14
IUPAC Name(1S,2S,4S)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCO[C@H]1C[C@@H](S(=O)(=O)c2ccc(N3CCN(C)CC3)cc2C(F)(F)F)C[C@@H]1C(=O)O
InChIInChI=1S/C19H25F3N2O5S/c1-23-5-7-24(8-6-23)12-3-4-17(15(9-12)19(20,21)22)30(27,28)13-10-14(18(25)26)16(11-13)29-2/h3-4,9,13-14,16H,5-8,10-11H2,1-2H3,(H,25,26)/t13-,14-,16-/m0/s1
InChIKeyAMCBQNOUQPWIGQ-DZKIICNBSA-N
XLogP2.11
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,4S)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (CID 68791712) is (1S,2S,4S)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,4S)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,4S)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is CO[C@H]1C[C@@H](S(=O)(=O)c2ccc(N3CCN(C)CC3)cc2C(F)(F)F)C[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,4S)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is AMCBQNOUQPWIGQ-DZKIICNBSA-N. The full InChI is InChI=1S/C19H25F3N2O5S/c1-23-5-7-24(8-6-23)12-3-4-17(15(9-12)19(20,21)22)30(27,28)13-10-14(18(25)26)16(11-13)29-2/h3-4,9,13-14,16H,5-8,10-11H2,1-2H3,(H,25,26)/t13-,14-,16-/m0/s1.
What are the key properties of (1S,2S,4S)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
(1S,2S,4S)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 450.48 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 68791712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).