1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methoxy-N-methyl-5-pyridin-3-yltriazole-4-carboxamide

C19H15F6N5O2 — CID 86601237

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methoxy-N-methyl-5-pyridin-3-yltriazole-4-carboxamide
SMILESCON(C)C(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cccnc1
InChIInChI=1S/C19H15F6N5O2/c1-29(32-2)17(31)15-16(12-4-3-5-26-9-12)30(28-27-15)10-11-6-13(18(20,21)22)8-14(7-11)19(23,24)25/h3-9H,10H2,1-2H3
InChIKeyDLQXHORYTMUBMM-UHFFFAOYSA-N
MW459.35 g/mol
LogP4.06
Rot. Bonds5

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methoxy-N-methyl-5-pyridin-3-yltriazole-4-carboxamide

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methoxy-N-methyl-5-pyridin-3-yltriazole-4-carboxamide (PubChem CID 86601237) has the molecular formula C19H15F6N5O2 and a molecular weight of 459.35 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methoxy-N-methyl-5-pyridin-3-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methoxy-N-methyl-5-pyridin-3-yltriazole-4-carboxamide
PubChem CID86601237
Molecular FormulaC19H15F6N5O2
Molecular Weight459.35 g/mol
Exact Mass459.11
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methoxy-N-methyl-5-pyridin-3-yltriazole-4-carboxamide
SMILESCON(C)C(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cccnc1
InChIInChI=1S/C19H15F6N5O2/c1-29(32-2)17(31)15-16(12-4-3-5-26-9-12)30(28-27-15)10-11-6-13(18(20,21)22)8-14(7-11)19(23,24)25/h3-9H,10H2,1-2H3
InChIKeyDLQXHORYTMUBMM-UHFFFAOYSA-N
XLogP4.06
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methoxy-N-methyl-5-pyridin-3-yltriazole-4-carboxamide?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methoxy-N-methyl-5-pyridin-3-yltriazole-4-carboxamide (CID 86601237) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methoxy-N-methyl-5-pyridin-3-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methoxy-N-methyl-5-pyridin-3-yltriazole-4-carboxamide?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methoxy-N-methyl-5-pyridin-3-yltriazole-4-carboxamide is CON(C)C(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cccnc1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methoxy-N-methyl-5-pyridin-3-yltriazole-4-carboxamide?
The InChIKey is DLQXHORYTMUBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6N5O2/c1-29(32-2)17(31)15-16(12-4-3-5-26-9-12)30(28-27-15)10-11-6-13(18(20,21)22)8-14(7-11)19(23,24)25/h3-9H,10H2,1-2H3.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methoxy-N-methyl-5-pyridin-3-yltriazole-4-carboxamide?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methoxy-N-methyl-5-pyridin-3-yltriazole-4-carboxamide has a molecular weight of 459.35 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methoxy-N-methyl-5-pyridin-3-yltriazole-4-carboxamide is sourced from PubChem (CID 86601237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).