3-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzamide

C22H21N7O3 — CID 71526394

IUPAC3-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzamide
SMILESC[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1cc(C(N)=O)ccc1-n1nccn1
InChIInChI=1S/C22H21N7O3/c1-14-2-4-17(32-20-10-15(12-23)6-7-25-20)13-28(14)22(31)18-11-16(21(24)30)3-5-19(18)29-26-8-9-27-29/h3,5-11,14,17H,2,4,13H2,1H3,(H2,24,30)/t14-,17-/m1/s1
InChIKeyICDCGHPNNWQAPQ-RHSMWYFYSA-N
MW431.46 g/mol
LogP1.70
Rot. Bonds5

About 3-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzamide

3-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzamide (PubChem CID 71526394) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is 3-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzamide
PubChem CID71526394
Molecular FormulaC22H21N7O3
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name3-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzamide
SMILESC[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1cc(C(N)=O)ccc1-n1nccn1
InChIInChI=1S/C22H21N7O3/c1-14-2-4-17(32-20-10-15(12-23)6-7-25-20)13-28(14)22(31)18-11-16(21(24)30)3-5-19(18)29-26-8-9-27-29/h3,5-11,14,17H,2,4,13H2,1H3,(H2,24,30)/t14-,17-/m1/s1
InChIKeyICDCGHPNNWQAPQ-RHSMWYFYSA-N
XLogP1.70
TPSA140.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzamide?
The IUPAC name of 3-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzamide (CID 71526394) is 3-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzamide.
What is the SMILES notation for 3-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzamide?
The canonical SMILES for 3-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzamide is C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1cc(C(N)=O)ccc1-n1nccn1.
What is the InChIKey of 3-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzamide?
The InChIKey is ICDCGHPNNWQAPQ-RHSMWYFYSA-N. The full InChI is InChI=1S/C22H21N7O3/c1-14-2-4-17(32-20-10-15(12-23)6-7-25-20)13-28(14)22(31)18-11-16(21(24)30)3-5-19(18)29-26-8-9-27-29/h3,5-11,14,17H,2,4,13H2,1H3,(H2,24,30)/t14-,17-/m1/s1.
What are the key properties of 3-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzamide?
3-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzamide has a molecular weight of 431.46 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzamide is sourced from PubChem (CID 71526394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).