2-[[(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluorobutanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid

C22H23ClF6N4O3 — CID 178109781

IUPAC2-[[(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluorobutanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(CC(F)(F)F)C(=O)Nc1ccc(N2CCC[C@@H](C)C2)cc1C(=O)O
InChIInChI=1S/C22H23ClF6N4O3/c1-11-4-3-7-32(10-11)13-5-6-15(14(8-13)20(35)36)30-19(34)16(9-21(24,25)26)33-12(2)17(23)18(31-33)22(27,28)29/h5-6,8,11,16H,3-4,7,9-10H2,1-2H3,(H,30,34)(H,35,36)/t11-,16?/m1/s1
InChIKeyGMDCTMRXUAUYEO-ZVDHGWRTSA-N
MW540.89 g/mol
LogP5.93
Rot. Bonds6

About 2-[[(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluorobutanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid

2-[[(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluorobutanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid (PubChem CID 178109781) has the molecular formula C22H23ClF6N4O3 and a molecular weight of 540.89 g/mol. Its IUPAC name is 2-[[(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluorobutanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluorobutanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
PubChem CID178109781
Molecular FormulaC22H23ClF6N4O3
Molecular Weight540.89 g/mol
Exact Mass540.14
IUPAC Name2-[[(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluorobutanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(CC(F)(F)F)C(=O)Nc1ccc(N2CCC[C@@H](C)C2)cc1C(=O)O
InChIInChI=1S/C22H23ClF6N4O3/c1-11-4-3-7-32(10-11)13-5-6-15(14(8-13)20(35)36)30-19(34)16(9-21(24,25)26)33-12(2)17(23)18(31-33)22(27,28)29/h5-6,8,11,16H,3-4,7,9-10H2,1-2H3,(H,30,34)(H,35,36)/t11-,16?/m1/s1
InChIKeyGMDCTMRXUAUYEO-ZVDHGWRTSA-N
XLogP5.93
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.89
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluorobutanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluorobutanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid?
The IUPAC name of 2-[[(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluorobutanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid (CID 178109781) is 2-[[(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluorobutanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid.
What is the SMILES notation for 2-[[(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluorobutanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid?
The canonical SMILES for 2-[[(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluorobutanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid is Cc1c(Cl)c(C(F)(F)F)nn1C(CC(F)(F)F)C(=O)Nc1ccc(N2CCC[C@@H](C)C2)cc1C(=O)O.
What is the InChIKey of 2-[[(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluorobutanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid?
The InChIKey is GMDCTMRXUAUYEO-ZVDHGWRTSA-N. The full InChI is InChI=1S/C22H23ClF6N4O3/c1-11-4-3-7-32(10-11)13-5-6-15(14(8-13)20(35)36)30-19(34)16(9-21(24,25)26)33-12(2)17(23)18(31-33)22(27,28)29/h5-6,8,11,16H,3-4,7,9-10H2,1-2H3,(H,30,34)(H,35,36)/t11-,16?/m1/s1.
What are the key properties of 2-[[(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluorobutanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid?
2-[[(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluorobutanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid has a molecular weight of 540.89 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluorobutanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid is sourced from PubChem (CID 178109781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).