(2R)-N-[(4-propylphenyl)methyl]-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

C26H28F3N5O4S — CID 67407534

IUPAC(2R)-N-[(4-propylphenyl)methyl]-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(c3ccncn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H28F3N5O4S/c1-2-3-19-4-6-20(7-5-19)16-31-25(35)23-17-33(24-12-13-30-18-32-24)14-15-34(23)39(36,37)22-10-8-21(9-11-22)38-26(27,28)29/h4-13,18,23H,2-3,14-17H2,1H3,(H,31,35)/t23-/m1/s1
InChIKeyBZDRHCNCRQSIAN-HSZRJFAPSA-N
MW563.60 g/mol
LogP3.52
Rot. Bonds9

About (2R)-N-[(4-propylphenyl)methyl]-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

(2R)-N-[(4-propylphenyl)methyl]-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (PubChem CID 67407534) has the molecular formula C26H28F3N5O4S and a molecular weight of 563.60 g/mol. Its IUPAC name is (2R)-N-[(4-propylphenyl)methyl]-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(4-propylphenyl)methyl]-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
PubChem CID67407534
Molecular FormulaC26H28F3N5O4S
Molecular Weight563.60 g/mol
Exact Mass563.18
IUPAC Name(2R)-N-[(4-propylphenyl)methyl]-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(c3ccncn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H28F3N5O4S/c1-2-3-19-4-6-20(7-5-19)16-31-25(35)23-17-33(24-12-13-30-18-32-24)14-15-34(23)39(36,37)22-10-8-21(9-11-22)38-26(27,28)29/h4-13,18,23H,2-3,14-17H2,1H3,(H,31,35)/t23-/m1/s1
InChIKeyBZDRHCNCRQSIAN-HSZRJFAPSA-N
XLogP3.52
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.60
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-propylphenyl)methyl]-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The IUPAC name of (2R)-N-[(4-propylphenyl)methyl]-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (CID 67407534) is (2R)-N-[(4-propylphenyl)methyl]-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(4-propylphenyl)methyl]-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[(4-propylphenyl)methyl]-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is CCCc1ccc(CNC(=O)[C@H]2CN(c3ccncn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (2R)-N-[(4-propylphenyl)methyl]-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The InChIKey is BZDRHCNCRQSIAN-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H28F3N5O4S/c1-2-3-19-4-6-20(7-5-19)16-31-25(35)23-17-33(24-12-13-30-18-32-24)14-15-34(23)39(36,37)22-10-8-21(9-11-22)38-26(27,28)29/h4-13,18,23H,2-3,14-17H2,1H3,(H,31,35)/t23-/m1/s1.
What are the key properties of (2R)-N-[(4-propylphenyl)methyl]-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
(2R)-N-[(4-propylphenyl)methyl]-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide has a molecular weight of 563.60 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-propylphenyl)methyl]-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 67407534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).