2-[1-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile

C26H29N5O2 — CID 175864203

IUPAC2-[1-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile
SMILESCOCc1nc(-c2cc(C(=O)N3CCC(c4ccccc4C#N)CC3)ccc2C(C)C)n[nH]1
InChIInChI=1S/C26H29N5O2/c1-17(2)21-9-8-19(14-23(21)25-28-24(16-33-3)29-30-25)26(32)31-12-10-18(11-13-31)22-7-5-4-6-20(22)15-27/h4-9,14,17-18H,10-13,16H2,1-3H3,(H,28,29,30)
InChIKeyUATWQGBEDKAGIE-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.63
Rot. Bonds6

About 2-[1-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile

2-[1-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile (PubChem CID 175864203) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[1-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile
PubChem CID175864203
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name2-[1-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile
SMILESCOCc1nc(-c2cc(C(=O)N3CCC(c4ccccc4C#N)CC3)ccc2C(C)C)n[nH]1
InChIInChI=1S/C26H29N5O2/c1-17(2)21-9-8-19(14-23(21)25-28-24(16-33-3)29-30-25)26(32)31-12-10-18(11-13-31)22-7-5-4-6-20(22)15-27/h4-9,14,17-18H,10-13,16H2,1-3H3,(H,28,29,30)
InChIKeyUATWQGBEDKAGIE-UHFFFAOYSA-N
XLogP4.63
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 2-[1-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile (CID 175864203) is 2-[1-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile is COCc1nc(-c2cc(C(=O)N3CCC(c4ccccc4C#N)CC3)ccc2C(C)C)n[nH]1.
What is the InChIKey of 2-[1-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile?
The InChIKey is UATWQGBEDKAGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-17(2)21-9-8-19(14-23(21)25-28-24(16-33-3)29-30-25)26(32)31-12-10-18(11-13-31)22-7-5-4-6-20(22)15-27/h4-9,14,17-18H,10-13,16H2,1-3H3,(H,28,29,30).
What are the key properties of 2-[1-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile?
2-[1-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 443.55 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 175864203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).