(2R)-N-[(4-propylphenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

C28H28F3N7O4S — CID 59703857

IUPAC(2R)-N-[(4-propylphenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(c3cnc4cncnc4n3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H28F3N7O4S/c1-2-3-19-4-6-20(7-5-19)14-34-27(39)24-17-37(25-16-33-23-15-32-18-35-26(23)36-25)12-13-38(24)43(40,41)22-10-8-21(9-11-22)42-28(29,30)31/h4-11,15-16,18,24H,2-3,12-14,17H2,1H3,(H,34,39)/t24-/m1/s1
InChIKeySQKPYUNVFLRRFV-XMMPIXPASA-N
MW615.64 g/mol
LogP3.47
Rot. Bonds9

About (2R)-N-[(4-propylphenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

(2R)-N-[(4-propylphenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (PubChem CID 59703857) has the molecular formula C28H28F3N7O4S and a molecular weight of 615.64 g/mol. Its IUPAC name is (2R)-N-[(4-propylphenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(4-propylphenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
PubChem CID59703857
Molecular FormulaC28H28F3N7O4S
Molecular Weight615.64 g/mol
Exact Mass615.19
IUPAC Name(2R)-N-[(4-propylphenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(c3cnc4cncnc4n3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H28F3N7O4S/c1-2-3-19-4-6-20(7-5-19)14-34-27(39)24-17-37(25-16-33-23-15-32-18-35-26(23)36-25)12-13-38(24)43(40,41)22-10-8-21(9-11-22)42-28(29,30)31/h4-11,15-16,18,24H,2-3,12-14,17H2,1H3,(H,34,39)/t24-/m1/s1
InChIKeySQKPYUNVFLRRFV-XMMPIXPASA-N
XLogP3.47
TPSA130.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.64
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-propylphenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The IUPAC name of (2R)-N-[(4-propylphenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (CID 59703857) is (2R)-N-[(4-propylphenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(4-propylphenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[(4-propylphenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is CCCc1ccc(CNC(=O)[C@H]2CN(c3cnc4cncnc4n3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (2R)-N-[(4-propylphenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The InChIKey is SQKPYUNVFLRRFV-XMMPIXPASA-N. The full InChI is InChI=1S/C28H28F3N7O4S/c1-2-3-19-4-6-20(7-5-19)14-34-27(39)24-17-37(25-16-33-23-15-32-18-35-26(23)36-25)12-13-38(24)43(40,41)22-10-8-21(9-11-22)42-28(29,30)31/h4-11,15-16,18,24H,2-3,12-14,17H2,1H3,(H,34,39)/t24-/m1/s1.
What are the key properties of (2R)-N-[(4-propylphenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
(2R)-N-[(4-propylphenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide has a molecular weight of 615.64 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-propylphenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 59703857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).