(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-(2-pyrimidin-4-ylacetyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

C28H28F5N5O5S — CID 67410112

IUPAC(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-(2-pyrimidin-4-ylacetyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(C(=O)Cc3ccncn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H28F5N5O5S/c1-2-27(29,30)20-5-3-19(4-6-20)16-35-26(40)24-17-37(25(39)15-21-11-12-34-18-36-21)13-14-38(24)44(41,42)23-9-7-22(8-10-23)43-28(31,32)33/h3-12,18,24H,2,13-17H2,1H3,(H,35,40)/t24-/m1/s1
InChIKeyVPIALZSVBNZVFL-XMMPIXPASA-N
MW641.62 g/mol
LogP3.64
Rot. Bonds10

About (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-(2-pyrimidin-4-ylacetyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-(2-pyrimidin-4-ylacetyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (PubChem CID 67410112) has the molecular formula C28H28F5N5O5S and a molecular weight of 641.62 g/mol. Its IUPAC name is (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-(2-pyrimidin-4-ylacetyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-(2-pyrimidin-4-ylacetyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
PubChem CID67410112
Molecular FormulaC28H28F5N5O5S
Molecular Weight641.62 g/mol
Exact Mass641.17
IUPAC Name(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-(2-pyrimidin-4-ylacetyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(C(=O)Cc3ccncn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H28F5N5O5S/c1-2-27(29,30)20-5-3-19(4-6-20)16-35-26(40)24-17-37(25(39)15-21-11-12-34-18-36-21)13-14-38(24)44(41,42)23-9-7-22(8-10-23)43-28(31,32)33/h3-12,18,24H,2,13-17H2,1H3,(H,35,40)/t24-/m1/s1
InChIKeyVPIALZSVBNZVFL-XMMPIXPASA-N
XLogP3.64
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.62
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-(2-pyrimidin-4-ylacetyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The IUPAC name of (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-(2-pyrimidin-4-ylacetyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (CID 67410112) is (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-(2-pyrimidin-4-ylacetyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-(2-pyrimidin-4-ylacetyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-(2-pyrimidin-4-ylacetyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is CCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(C(=O)Cc3ccncn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-(2-pyrimidin-4-ylacetyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The InChIKey is VPIALZSVBNZVFL-XMMPIXPASA-N. The full InChI is InChI=1S/C28H28F5N5O5S/c1-2-27(29,30)20-5-3-19(4-6-20)16-35-26(40)24-17-37(25(39)15-21-11-12-34-18-36-21)13-14-38(24)44(41,42)23-9-7-22(8-10-23)43-28(31,32)33/h3-12,18,24H,2,13-17H2,1H3,(H,35,40)/t24-/m1/s1.
What are the key properties of (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-(2-pyrimidin-4-ylacetyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-(2-pyrimidin-4-ylacetyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide has a molecular weight of 641.62 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-(2-pyrimidin-4-ylacetyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 67410112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).