N-[1-[4-[[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

C23H30F3N7O5S — CID 135332083

IUPACN-[1-[4-[[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCN(C(=O)CO)CC3)CC2)n1
InChIInChI=1S/C23H30F3N7O5S/c1-39(37,38)28-20-4-5-33(27-20)22(36)32-8-6-29(7-9-32)15-17-2-3-18(23(24,25)26)14-19(17)30-10-12-31(13-11-30)21(35)16-34/h2-5,14,34H,6-13,15-16H2,1H3,(H,27,28)
InChIKeyAIEHXRLRXAHBCN-UHFFFAOYSA-N
MW573.60 g/mol
LogP0.70
Rot. Bonds6

About N-[1-[4-[[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

N-[1-[4-[[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 135332083) has the molecular formula C23H30F3N7O5S and a molecular weight of 573.60 g/mol. Its IUPAC name is N-[1-[4-[[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
PubChem CID135332083
Molecular FormulaC23H30F3N7O5S
Molecular Weight573.60 g/mol
Exact Mass573.20
IUPAC NameN-[1-[4-[[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCN(C(=O)CO)CC3)CC2)n1
InChIInChI=1S/C23H30F3N7O5S/c1-39(37,38)28-20-4-5-33(27-20)22(36)32-8-6-29(7-9-32)15-17-2-3-18(23(24,25)26)14-19(17)30-10-12-31(13-11-30)21(35)16-34/h2-5,14,34H,6-13,15-16H2,1H3,(H,27,28)
InChIKeyAIEHXRLRXAHBCN-UHFFFAOYSA-N
XLogP0.70
TPSA131.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.60
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

US11149037, Example 74
CID 142482909
US11149037, Example 179
CID 142482986
US11149037, Example 182
CID 142483053
US11149037, Example 181
CID 142483090
US11149037, Example 180
CID 142483102
US11149037, Example 178
CID 142483196
US11149037, Example 187
CID 146517661
N,N-dimethyl-1-(4-(2-morpholino-4-(trifluoromethyl)benzyl)piperazine-1-carbonyl)-1H-pyrazole-4-sulfonamide
CID 155803782
(S)-N,N-dimethyl-1-(2-methyl-4-(2-morpholino-4-(trifluoromethyl)benzyl)piperazine-1-carbonyl)-1H-pyrazole-3-sulfonamide
CID 155803786
N,N-dimethyl-1-(4-(2-morpholino-4-(trifluoromethyl)benzyl)piperazine-1-carbonyl)-1H-pyrazole-3-sulfonamide
CID 155803792
N-[1-[4-[[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 135332041
N-[1-[4-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 135332051

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[4-[[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 135332083) is N-[1-[4-[[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-[[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[4-[[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is CS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCN(C(=O)CO)CC3)CC2)n1.
What is the InChIKey of N-[1-[4-[[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The InChIKey is AIEHXRLRXAHBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N7O5S/c1-39(37,38)28-20-4-5-33(27-20)22(36)32-8-6-29(7-9-32)15-17-2-3-18(23(24,25)26)14-19(17)30-10-12-31(13-11-30)21(35)16-34/h2-5,14,34H,6-13,15-16H2,1H3,(H,27,28).
What are the key properties of N-[1-[4-[[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
N-[1-[4-[[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 573.60 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 135332083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).