2-[4-[2-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid

C24H31F3N6O5S — CID 135332099

IUPAC2-[4-[2-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3C3CCN(CC(=O)O)CC3)CC2)n1
InChIInChI=1S/C24H31F3N6O5S/c1-39(37,38)29-21-6-9-33(28-21)23(36)32-12-10-31(11-13-32)15-18-2-3-19(24(25,26)27)14-20(18)17-4-7-30(8-5-17)16-22(34)35/h2-3,6,9,14,17H,4-5,7-8,10-13,15-16H2,1H3,(H,28,29)(H,34,35)
InChIKeyYEQLEOZWHHGSOT-UHFFFAOYSA-N
MW572.61 g/mol
LogP2.32
Rot. Bonds7

About 2-[4-[2-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid

2-[4-[2-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid (PubChem CID 135332099) has the molecular formula C24H31F3N6O5S and a molecular weight of 572.61 g/mol. Its IUPAC name is 2-[4-[2-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid
PubChem CID135332099
Molecular FormulaC24H31F3N6O5S
Molecular Weight572.61 g/mol
Exact Mass572.20
IUPAC Name2-[4-[2-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3C3CCN(CC(=O)O)CC3)CC2)n1
InChIInChI=1S/C24H31F3N6O5S/c1-39(37,38)29-21-6-9-33(28-21)23(36)32-12-10-31(11-13-32)15-18-2-3-19(24(25,26)27)14-20(18)17-4-7-30(8-5-17)16-22(34)35/h2-3,6,9,14,17H,4-5,7-8,10-13,15-16H2,1H3,(H,28,29)(H,34,35)
InChIKeyYEQLEOZWHHGSOT-UHFFFAOYSA-N
XLogP2.32
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.61
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid (CID 135332099) is 2-[4-[2-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid is CS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3C3CCN(CC(=O)O)CC3)CC2)n1.
What is the InChIKey of 2-[4-[2-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid?
The InChIKey is YEQLEOZWHHGSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O5S/c1-39(37,38)29-21-6-9-33(28-21)23(36)32-12-10-31(11-13-32)15-18-2-3-19(24(25,26)27)14-20(18)17-4-7-30(8-5-17)16-22(34)35/h2-3,6,9,14,17H,4-5,7-8,10-13,15-16H2,1H3,(H,28,29)(H,34,35).
What are the key properties of 2-[4-[2-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid?
2-[4-[2-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid has a molecular weight of 572.61 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 135332099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).