1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropane-1-carboxylic acid

C19H25F3N2O5S — CID 11213095

IUPAC1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H]1CN(CC2(C(=O)O)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C19H25F3N2O5S/c1-13-11-23(12-18(7-8-18)16(25)26)9-10-24(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H,25,26)/t13-,17?/m1/s1
InChIKeyCNLBEQKBEZCTGU-FWJOYPJLSA-N
MW450.48 g/mol
LogP2.02
Rot. Bonds6

About 1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropane-1-carboxylic acid

1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 11213095) has the molecular formula C19H25F3N2O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is 1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID11213095
Molecular FormulaC19H25F3N2O5S
Molecular Weight450.48 g/mol
Exact Mass450.14
IUPAC Name1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H]1CN(CC2(C(=O)O)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C19H25F3N2O5S/c1-13-11-23(12-18(7-8-18)16(25)26)9-10-24(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H,25,26)/t13-,17?/m1/s1
InChIKeyCNLBEQKBEZCTGU-FWJOYPJLSA-N
XLogP2.02
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropane-1-carboxylic acid (CID 11213095) is 1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropane-1-carboxylic acid is C[C@@H]1CN(CC2(C(=O)O)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is CNLBEQKBEZCTGU-FWJOYPJLSA-N. The full InChI is InChI=1S/C19H25F3N2O5S/c1-13-11-23(12-18(7-8-18)16(25)26)9-10-24(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H,25,26)/t13-,17?/m1/s1.
What are the key properties of 1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 450.48 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11213095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).