4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide;hydrochloride

C24H29ClF3N5O5S — CID 67412551

IUPAC4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide;hydrochloride
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(N3CCOCC3)nc2)C(C(=O)NCc2ccc(C(F)(F)F)cc2)C1.Cl
InChIInChI=1S/C24H28F3N5O5S.ClH/c1-17(33)31-8-9-32(38(35,36)20-6-7-22(28-15-20)30-10-12-37-13-11-30)21(16-31)23(34)29-14-18-2-4-19(5-3-18)24(25,26)27;/h2-7,15,21H,8-14,16H2,1H3,(H,29,34);1H
InChIKeyZREUNJDNYQAVNT-UHFFFAOYSA-N
MW592.04 g/mol
LogP1.90
Rot. Bonds6

About 4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide;hydrochloride

4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide;hydrochloride (PubChem CID 67412551) has the molecular formula C24H29ClF3N5O5S and a molecular weight of 592.04 g/mol. Its IUPAC name is 4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide;hydrochloride
PubChem CID67412551
Molecular FormulaC24H29ClF3N5O5S
Molecular Weight592.04 g/mol
Exact Mass591.15
IUPAC Name4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide;hydrochloride
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(N3CCOCC3)nc2)C(C(=O)NCc2ccc(C(F)(F)F)cc2)C1.Cl
InChIInChI=1S/C24H28F3N5O5S.ClH/c1-17(33)31-8-9-32(38(35,36)20-6-7-22(28-15-20)30-10-12-37-13-11-30)21(16-31)23(34)29-14-18-2-4-19(5-3-18)24(25,26)27;/h2-7,15,21H,8-14,16H2,1H3,(H,29,34);1H
InChIKeyZREUNJDNYQAVNT-UHFFFAOYSA-N
XLogP1.90
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.04
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-acetamidophenyl)sulfonyl-4-acetyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25057106
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056318
(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409247
4-acetyl-1-(4-pyridin-3-yloxyphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 67407732
4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 67408925
4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3-(4-phenylpiperazine-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 134085125
4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid
CID 69101937
(3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67409830
(2R)-4-(2-cyanoacetyl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410807
4-formyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25053990
(3R)-1-N-(1,3,4-oxadiazol-2-yl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67410897
methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate;5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
CID 161435677

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide;hydrochloride?
The IUPAC name of 4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide;hydrochloride (CID 67412551) is 4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide;hydrochloride.
What is the SMILES notation for 4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide;hydrochloride?
The canonical SMILES for 4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide;hydrochloride is CC(=O)N1CCN(S(=O)(=O)c2ccc(N3CCOCC3)nc2)C(C(=O)NCc2ccc(C(F)(F)F)cc2)C1.Cl.
What is the InChIKey of 4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide;hydrochloride?
The InChIKey is ZREUNJDNYQAVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O5S.ClH/c1-17(33)31-8-9-32(38(35,36)20-6-7-22(28-15-20)30-10-12-37-13-11-30)21(16-31)23(34)29-14-18-2-4-19(5-3-18)24(25,26)27;/h2-7,15,21H,8-14,16H2,1H3,(H,29,34);1H.
What are the key properties of 4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide;hydrochloride?
4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide;hydrochloride has a molecular weight of 592.04 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide;hydrochloride is sourced from PubChem (CID 67412551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).