N'-[2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanoyl]-4-hexylbenzohydrazide

C25H26F6N6O2 — CID 6734197

IUPACN'-[2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanoyl]-4-hexylbenzohydrazide
SMILESCCCCCCc1ccc(C(=O)NNC(=O)C(C)n2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C25H26F6N6O2/c1-3-4-5-6-7-16-8-10-17(11-9-16)23(39)34-33-22(38)15(2)37-35-21(32-36-37)18-12-19(24(26,27)28)14-20(13-18)25(29,30)31/h8-15H,3-7H2,1-2H3,(H,33,38)(H,34,39)
InChIKeyKMKBQFPWDHPFCC-UHFFFAOYSA-N
MW556.51 g/mol
LogP5.52
Rot. Bonds9

About N'-[2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanoyl]-4-hexylbenzohydrazide

N'-[2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanoyl]-4-hexylbenzohydrazide (PubChem CID 6734197) has the molecular formula C25H26F6N6O2 and a molecular weight of 556.51 g/mol. Its IUPAC name is N'-[2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanoyl]-4-hexylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanoyl]-4-hexylbenzohydrazide
PubChem CID6734197
Molecular FormulaC25H26F6N6O2
Molecular Weight556.51 g/mol
Exact Mass556.20
IUPAC NameN'-[2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanoyl]-4-hexylbenzohydrazide
SMILESCCCCCCc1ccc(C(=O)NNC(=O)C(C)n2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C25H26F6N6O2/c1-3-4-5-6-7-16-8-10-17(11-9-16)23(39)34-33-22(38)15(2)37-35-21(32-36-37)18-12-19(24(26,27)28)14-20(13-18)25(29,30)31/h8-15H,3-7H2,1-2H3,(H,33,38)(H,34,39)
InChIKeyKMKBQFPWDHPFCC-UHFFFAOYSA-N
XLogP5.52
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.51
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanoyl]-4-hexylbenzohydrazide?
The IUPAC name of N'-[2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanoyl]-4-hexylbenzohydrazide (CID 6734197) is N'-[2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanoyl]-4-hexylbenzohydrazide.
What is the SMILES notation for N'-[2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanoyl]-4-hexylbenzohydrazide?
The canonical SMILES for N'-[2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanoyl]-4-hexylbenzohydrazide is CCCCCCc1ccc(C(=O)NNC(=O)C(C)n2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of N'-[2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanoyl]-4-hexylbenzohydrazide?
The InChIKey is KMKBQFPWDHPFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F6N6O2/c1-3-4-5-6-7-16-8-10-17(11-9-16)23(39)34-33-22(38)15(2)37-35-21(32-36-37)18-12-19(24(26,27)28)14-20(13-18)25(29,30)31/h8-15H,3-7H2,1-2H3,(H,33,38)(H,34,39).
What are the key properties of N'-[2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanoyl]-4-hexylbenzohydrazide?
N'-[2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanoyl]-4-hexylbenzohydrazide has a molecular weight of 556.51 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanoyl]-4-hexylbenzohydrazide is sourced from PubChem (CID 6734197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).