N-[3-[1-[3,5-bis(trifluoromethyl)phenyl]triazol-4-yl]phenyl]heptanamide

C23H22F6N4O — CID 162538468

IUPACN-[3-[1-[3,5-bis(trifluoromethyl)phenyl]triazol-4-yl]phenyl]heptanamide
SMILESCCCCCCC(=O)Nc1cccc(-c2cn(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)c1
InChIInChI=1S/C23H22F6N4O/c1-2-3-4-5-9-21(34)30-18-8-6-7-15(10-18)20-14-33(32-31-20)19-12-16(22(24,25)26)11-17(13-19)23(27,28)29/h6-8,10-14H,2-5,9H2,1H3,(H,30,34)
InChIKeyOIMXVAGSQBVNKQ-UHFFFAOYSA-N
MW484.44 g/mol
LogP6.88
Rot. Bonds8

About N-[3-[1-[3,5-bis(trifluoromethyl)phenyl]triazol-4-yl]phenyl]heptanamide

N-[3-[1-[3,5-bis(trifluoromethyl)phenyl]triazol-4-yl]phenyl]heptanamide (PubChem CID 162538468) has the molecular formula C23H22F6N4O and a molecular weight of 484.44 g/mol. Its IUPAC name is N-[3-[1-[3,5-bis(trifluoromethyl)phenyl]triazol-4-yl]phenyl]heptanamide.

Molecular Properties

Compound NameN-[3-[1-[3,5-bis(trifluoromethyl)phenyl]triazol-4-yl]phenyl]heptanamide
PubChem CID162538468
Molecular FormulaC23H22F6N4O
Molecular Weight484.44 g/mol
Exact Mass484.17
IUPAC NameN-[3-[1-[3,5-bis(trifluoromethyl)phenyl]triazol-4-yl]phenyl]heptanamide
SMILESCCCCCCC(=O)Nc1cccc(-c2cn(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)c1
InChIInChI=1S/C23H22F6N4O/c1-2-3-4-5-9-21(34)30-18-8-6-7-15(10-18)20-14-33(32-31-20)19-12-16(22(24,25)26)11-17(13-19)23(27,28)29/h6-8,10-14H,2-5,9H2,1H3,(H,30,34)
InChIKeyOIMXVAGSQBVNKQ-UHFFFAOYSA-N
XLogP6.88
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.44
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3,5-bis(trifluoromethyl)phenyl]triazol-4-yl]phenyl]heptanamide?
The IUPAC name of N-[3-[1-[3,5-bis(trifluoromethyl)phenyl]triazol-4-yl]phenyl]heptanamide (CID 162538468) is N-[3-[1-[3,5-bis(trifluoromethyl)phenyl]triazol-4-yl]phenyl]heptanamide.
What is the SMILES notation for N-[3-[1-[3,5-bis(trifluoromethyl)phenyl]triazol-4-yl]phenyl]heptanamide?
The canonical SMILES for N-[3-[1-[3,5-bis(trifluoromethyl)phenyl]triazol-4-yl]phenyl]heptanamide is CCCCCCC(=O)Nc1cccc(-c2cn(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)c1.
What is the InChIKey of N-[3-[1-[3,5-bis(trifluoromethyl)phenyl]triazol-4-yl]phenyl]heptanamide?
The InChIKey is OIMXVAGSQBVNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N4O/c1-2-3-4-5-9-21(34)30-18-8-6-7-15(10-18)20-14-33(32-31-20)19-12-16(22(24,25)26)11-17(13-19)23(27,28)29/h6-8,10-14H,2-5,9H2,1H3,(H,30,34).
What are the key properties of N-[3-[1-[3,5-bis(trifluoromethyl)phenyl]triazol-4-yl]phenyl]heptanamide?
N-[3-[1-[3,5-bis(trifluoromethyl)phenyl]triazol-4-yl]phenyl]heptanamide has a molecular weight of 484.44 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3,5-bis(trifluoromethyl)phenyl]triazol-4-yl]phenyl]heptanamide is sourced from PubChem (CID 162538468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).