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

C31H30F5N7O5S — CID 67408195

IUPAC(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[2-(5-phenyltetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(C(=O)Cn3nnc(-c4ccccc4)n3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C31H30F5N7O5S/c1-2-30(32,33)23-10-8-21(9-11-23)18-37-29(45)26-19-41(27(44)20-43-39-28(38-40-43)22-6-4-3-5-7-22)16-17-42(26)49(46,47)25-14-12-24(13-15-25)48-31(34,35)36/h3-15,26H,2,16-20H2,1H3,(H,37,45)/t26-/m1/s1
InChIKeyAOBZFYYIFJHFEA-AREMUKBSSA-N
MW707.68 g/mol
LogP3.96
Rot. Bonds11

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

(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[2-(5-phenyltetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (PubChem CID 67408195) has the molecular formula C31H30F5N7O5S and a molecular weight of 707.68 g/mol. Its IUPAC name is (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[2-(5-phenyltetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[2-(5-phenyltetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
PubChem CID67408195
Molecular FormulaC31H30F5N7O5S
Molecular Weight707.68 g/mol
Exact Mass707.19
IUPAC Name(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[2-(5-phenyltetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(C(=O)Cn3nnc(-c4ccccc4)n3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C31H30F5N7O5S/c1-2-30(32,33)23-10-8-21(9-11-23)18-37-29(45)26-19-41(27(44)20-43-39-28(38-40-43)22-6-4-3-5-7-22)16-17-42(26)49(46,47)25-14-12-24(13-15-25)48-31(34,35)36/h3-15,26H,2,16-20H2,1H3,(H,37,45)/t26-/m1/s1
InChIKeyAOBZFYYIFJHFEA-AREMUKBSSA-N
XLogP3.96
TPSA139.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.68
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[2-(5-phenyltetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The IUPAC name of (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[2-(5-phenyltetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (CID 67408195) is (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[2-(5-phenyltetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[2-(5-phenyltetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[2-(5-phenyltetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is CCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(C(=O)Cn3nnc(-c4ccccc4)n3)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-(5-phenyltetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The InChIKey is AOBZFYYIFJHFEA-AREMUKBSSA-N. The full InChI is InChI=1S/C31H30F5N7O5S/c1-2-30(32,33)23-10-8-21(9-11-23)18-37-29(45)26-19-41(27(44)20-43-39-28(38-40-43)22-6-4-3-5-7-22)16-17-42(26)49(46,47)25-14-12-24(13-15-25)48-31(34,35)36/h3-15,26H,2,16-20H2,1H3,(H,37,45)/t26-/m1/s1.
What are the key properties of (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[2-(5-phenyltetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[2-(5-phenyltetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide has a molecular weight of 707.68 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[2-(5-phenyltetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 67408195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).