N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methyltriazole-4-carboxamide

C22H20F2N6O2 — CID 150610150

IUPACN-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methyltriazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)nn1
InChIInChI=1S/C22H20F2N6O2/c1-29-13-19(27-28-29)22(31)26-18-10-14(12-25)2-4-20(18)30-8-6-16(7-9-30)32-21-5-3-15(23)11-17(21)24/h2-5,10-11,13,16H,6-9H2,1H3,(H,26,31)
InChIKeyITSAINWAGDYXGC-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.27
Rot. Bonds5

About N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methyltriazole-4-carboxamide

N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methyltriazole-4-carboxamide (PubChem CID 150610150) has the molecular formula C22H20F2N6O2 and a molecular weight of 438.44 g/mol. Its IUPAC name is N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methyltriazole-4-carboxamide
PubChem CID150610150
Molecular FormulaC22H20F2N6O2
Molecular Weight438.44 g/mol
Exact Mass438.16
IUPAC NameN-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methyltriazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)nn1
InChIInChI=1S/C22H20F2N6O2/c1-29-13-19(27-28-29)22(31)26-18-10-14(12-25)2-4-20(18)30-8-6-16(7-9-30)32-21-5-3-15(23)11-17(21)24/h2-5,10-11,13,16H,6-9H2,1H3,(H,26,31)
InChIKeyITSAINWAGDYXGC-UHFFFAOYSA-N
XLogP3.27
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methyltriazole-4-carboxamide?
The IUPAC name of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methyltriazole-4-carboxamide (CID 150610150) is N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methyltriazole-4-carboxamide?
The canonical SMILES for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methyltriazole-4-carboxamide is Cn1cc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)nn1.
What is the InChIKey of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methyltriazole-4-carboxamide?
The InChIKey is ITSAINWAGDYXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O2/c1-29-13-19(27-28-29)22(31)26-18-10-14(12-25)2-4-20(18)30-8-6-16(7-9-30)32-21-5-3-15(23)11-17(21)24/h2-5,10-11,13,16H,6-9H2,1H3,(H,26,31).
What are the key properties of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methyltriazole-4-carboxamide?
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methyltriazole-4-carboxamide has a molecular weight of 438.44 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methyltriazole-4-carboxamide is sourced from PubChem (CID 150610150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).