N-[3,5-bis(trifluoromethyl)phenyl]-3-(tetrazol-1-yl)propanamide

C12H9F6N5O — CID 5296928

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-3-(tetrazol-1-yl)propanamide
SMILESO=C(CCn1cnnn1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F6N5O/c13-11(14,15)7-3-8(12(16,17)18)5-9(4-7)20-10(24)1-2-23-6-19-21-22-23/h3-6H,1-2H2,(H,20,24)
InChIKeyYSHSZTXYFVKYNP-UHFFFAOYSA-N
MW353.23 g/mol
LogP2.74
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-3-(tetrazol-1-yl)propanamide

N-[3,5-bis(trifluoromethyl)phenyl]-3-(tetrazol-1-yl)propanamide (PubChem CID 5296928) has the molecular formula C12H9F6N5O and a molecular weight of 353.23 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-3-(tetrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-3-(tetrazol-1-yl)propanamide
PubChem CID5296928
Molecular FormulaC12H9F6N5O
Molecular Weight353.23 g/mol
Exact Mass353.07
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-3-(tetrazol-1-yl)propanamide
SMILESO=C(CCn1cnnn1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F6N5O/c13-11(14,15)7-3-8(12(16,17)18)5-9(4-7)20-10(24)1-2-23-6-19-21-22-23/h3-6H,1-2H2,(H,20,24)
InChIKeyYSHSZTXYFVKYNP-UHFFFAOYSA-N
XLogP2.74
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-3-(tetrazol-1-yl)propanamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-3-(tetrazol-1-yl)propanamide (CID 5296928) is N-[3,5-bis(trifluoromethyl)phenyl]-3-(tetrazol-1-yl)propanamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-3-(tetrazol-1-yl)propanamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-3-(tetrazol-1-yl)propanamide is O=C(CCn1cnnn1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-3-(tetrazol-1-yl)propanamide?
The InChIKey is YSHSZTXYFVKYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6N5O/c13-11(14,15)7-3-8(12(16,17)18)5-9(4-7)20-10(24)1-2-23-6-19-21-22-23/h3-6H,1-2H2,(H,20,24).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-3-(tetrazol-1-yl)propanamide?
N-[3,5-bis(trifluoromethyl)phenyl]-3-(tetrazol-1-yl)propanamide has a molecular weight of 353.23 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-3-(tetrazol-1-yl)propanamide is sourced from PubChem (CID 5296928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).