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

C29H26F2N6O3 — CID 151941192

IUPAC1-benzyl-N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-methoxytriazole-4-carboxamide
SMILESCOc1c(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)nnn1Cc1ccccc1
InChIInChI=1S/C29H26F2N6O3/c1-39-29-27(34-35-37(29)18-19-5-3-2-4-6-19)28(38)33-24-15-20(17-32)7-9-25(24)36-13-11-22(12-14-36)40-26-10-8-21(30)16-23(26)31/h2-10,15-16,22H,11-14,18H2,1H3,(H,33,38)
InChIKeyTURZPNGJLVGWHC-UHFFFAOYSA-N
MW544.56 g/mol
LogP4.78
Rot. Bonds8

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

1-benzyl-N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-methoxytriazole-4-carboxamide (PubChem CID 151941192) has the molecular formula C29H26F2N6O3 and a molecular weight of 544.56 g/mol. Its IUPAC name is 1-benzyl-N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-methoxytriazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-methoxytriazole-4-carboxamide
PubChem CID151941192
Molecular FormulaC29H26F2N6O3
Molecular Weight544.56 g/mol
Exact Mass544.20
IUPAC Name1-benzyl-N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-methoxytriazole-4-carboxamide
SMILESCOc1c(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)nnn1Cc1ccccc1
InChIInChI=1S/C29H26F2N6O3/c1-39-29-27(34-35-37(29)18-19-5-3-2-4-6-19)28(38)33-24-15-20(17-32)7-9-25(24)36-13-11-22(12-14-36)40-26-10-8-21(30)16-23(26)31/h2-10,15-16,22H,11-14,18H2,1H3,(H,33,38)
InChIKeyTURZPNGJLVGWHC-UHFFFAOYSA-N
XLogP4.78
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-methoxytriazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-methoxytriazole-4-carboxamide (CID 151941192) is 1-benzyl-N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-methoxytriazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-methoxytriazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-methoxytriazole-4-carboxamide is COc1c(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)nnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-methoxytriazole-4-carboxamide?
The InChIKey is TURZPNGJLVGWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O3/c1-39-29-27(34-35-37(29)18-19-5-3-2-4-6-19)28(38)33-24-15-20(17-32)7-9-25(24)36-13-11-22(12-14-36)40-26-10-8-21(30)16-23(26)31/h2-10,15-16,22H,11-14,18H2,1H3,(H,33,38).
What are the key properties of 1-benzyl-N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-methoxytriazole-4-carboxamide?
1-benzyl-N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-methoxytriazole-4-carboxamide has a molecular weight of 544.56 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-methoxytriazole-4-carboxamide is sourced from PubChem (CID 151941192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).