(2R)-4-[2-(5-aminotetrazol-1-yl)acetyl]-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

C25H27F5N8O5S — CID 67409101

IUPAC(2R)-4-[2-(5-aminotetrazol-1-yl)acetyl]-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(C(=O)Cn3nnnc3N)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C25H27F5N8O5S/c1-2-24(26,27)17-5-3-16(4-6-17)13-32-22(40)20-14-36(21(39)15-37-23(31)33-34-35-37)11-12-38(20)44(41,42)19-9-7-18(8-10-19)43-25(28,29)30/h3-10,20H,2,11-15H2,1H3,(H,32,40)(H2,31,33,35)/t20-/m1/s1
InChIKeyWREMJOJNDJDGAL-HXUWFJFHSA-N
MW646.60 g/mol
LogP1.87
Rot. Bonds10

About (2R)-4-[2-(5-aminotetrazol-1-yl)acetyl]-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

(2R)-4-[2-(5-aminotetrazol-1-yl)acetyl]-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (PubChem CID 67409101) has the molecular formula C25H27F5N8O5S and a molecular weight of 646.60 g/mol. Its IUPAC name is (2R)-4-[2-(5-aminotetrazol-1-yl)acetyl]-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[2-(5-aminotetrazol-1-yl)acetyl]-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
PubChem CID67409101
Molecular FormulaC25H27F5N8O5S
Molecular Weight646.60 g/mol
Exact Mass646.17
IUPAC Name(2R)-4-[2-(5-aminotetrazol-1-yl)acetyl]-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(C(=O)Cn3nnnc3N)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C25H27F5N8O5S/c1-2-24(26,27)17-5-3-16(4-6-17)13-32-22(40)20-14-36(21(39)15-37-23(31)33-34-35-37)11-12-38(20)44(41,42)19-9-7-18(8-10-19)43-25(28,29)30/h3-10,20H,2,11-15H2,1H3,(H,32,40)(H2,31,33,35)/t20-/m1/s1
InChIKeyWREMJOJNDJDGAL-HXUWFJFHSA-N
XLogP1.87
TPSA165.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.60
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-(5-aminotetrazol-1-yl)acetyl]-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The IUPAC name of (2R)-4-[2-(5-aminotetrazol-1-yl)acetyl]-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (CID 67409101) is (2R)-4-[2-(5-aminotetrazol-1-yl)acetyl]-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[2-(5-aminotetrazol-1-yl)acetyl]-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-4-[2-(5-aminotetrazol-1-yl)acetyl]-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is CCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(C(=O)Cn3nnnc3N)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (2R)-4-[2-(5-aminotetrazol-1-yl)acetyl]-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The InChIKey is WREMJOJNDJDGAL-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27F5N8O5S/c1-2-24(26,27)17-5-3-16(4-6-17)13-32-22(40)20-14-36(21(39)15-37-23(31)33-34-35-37)11-12-38(20)44(41,42)19-9-7-18(8-10-19)43-25(28,29)30/h3-10,20H,2,11-15H2,1H3,(H,32,40)(H2,31,33,35)/t20-/m1/s1.
What are the key properties of (2R)-4-[2-(5-aminotetrazol-1-yl)acetyl]-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
(2R)-4-[2-(5-aminotetrazol-1-yl)acetyl]-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide has a molecular weight of 646.60 g/mol, XLogP of 1.87, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[2-(5-aminotetrazol-1-yl)acetyl]-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 67409101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).