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

C24H28F3N5O5S — CID 25054526

IUPAC4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(N3CCOCC3)nc2)C(C(=O)NCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H28F3N5O5S/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)
InChIKeyINMIWCMSZHLNGX-UHFFFAOYSA-N
MW555.58 g/mol
LogP1.47
Rot. Bonds6

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

4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide (PubChem CID 25054526) has the molecular formula C24H28F3N5O5S and a molecular weight of 555.58 g/mol. Its IUPAC name is 4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
PubChem CID25054526
Molecular FormulaC24H28F3N5O5S
Molecular Weight555.58 g/mol
Exact Mass555.18
IUPAC Name4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(N3CCOCC3)nc2)C(C(=O)NCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H28F3N5O5S/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)
InChIKeyINMIWCMSZHLNGX-UHFFFAOYSA-N
XLogP1.47
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.58
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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?
The IUPAC name of 4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide (CID 25054526) is 4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide.
What is the SMILES notation for 4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The canonical SMILES for 4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide is CC(=O)N1CCN(S(=O)(=O)c2ccc(N3CCOCC3)nc2)C(C(=O)NCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The InChIKey is INMIWCMSZHLNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O5S/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).
What are the key properties of 4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide has a molecular weight of 555.58 g/mol, XLogP of 1.47, 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 is sourced from PubChem (CID 25054526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).