2-[2-[2-oxo-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid

C27H30F3N7O7S — CID 67408273

IUPAC2-[2-[2-oxo-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid
SMILESCCCc1ccc(CNC(=O)C2CN(C(=O)Cn3nnc(CC(=O)O)n3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H30F3N7O7S/c1-2-3-18-4-6-19(7-5-18)15-31-26(41)22-16-35(24(38)17-37-33-23(32-34-37)14-25(39)40)12-13-36(22)45(42,43)21-10-8-20(9-11-21)44-27(28,29)30/h4-11,22H,2-3,12-17H2,1H3,(H,31,41)(H,39,40)
InChIKeyNCVURCOZJDYSGN-UHFFFAOYSA-N
MW653.64 g/mol
LogP1.37
Rot. Bonds12

About 2-[2-[2-oxo-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid

2-[2-[2-oxo-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid (PubChem CID 67408273) has the molecular formula C27H30F3N7O7S and a molecular weight of 653.64 g/mol. Its IUPAC name is 2-[2-[2-oxo-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-oxo-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid
PubChem CID67408273
Molecular FormulaC27H30F3N7O7S
Molecular Weight653.64 g/mol
Exact Mass653.19
IUPAC Name2-[2-[2-oxo-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid
SMILESCCCc1ccc(CNC(=O)C2CN(C(=O)Cn3nnc(CC(=O)O)n3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H30F3N7O7S/c1-2-3-18-4-6-19(7-5-18)15-31-26(41)22-16-35(24(38)17-37-33-23(32-34-37)14-25(39)40)12-13-36(22)45(42,43)21-10-8-20(9-11-21)44-27(28,29)30/h4-11,22H,2-3,12-17H2,1H3,(H,31,41)(H,39,40)
InChIKeyNCVURCOZJDYSGN-UHFFFAOYSA-N
XLogP1.37
TPSA176.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.64
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-oxo-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[2-oxo-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid (CID 67408273) is 2-[2-[2-oxo-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-oxo-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[2-oxo-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid is CCCc1ccc(CNC(=O)C2CN(C(=O)Cn3nnc(CC(=O)O)n3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[2-[2-oxo-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid?
The InChIKey is NCVURCOZJDYSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O7S/c1-2-3-18-4-6-19(7-5-18)15-31-26(41)22-16-35(24(38)17-37-33-23(32-34-37)14-25(39)40)12-13-36(22)45(42,43)21-10-8-20(9-11-21)44-27(28,29)30/h4-11,22H,2-3,12-17H2,1H3,(H,31,41)(H,39,40).
What are the key properties of 2-[2-[2-oxo-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid?
2-[2-[2-oxo-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid has a molecular weight of 653.64 g/mol, XLogP of 1.37, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-oxo-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid is sourced from PubChem (CID 67408273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).