[3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone

C32H33N5O2 — CID 53364498

IUPAC[3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4c4ccccc4)nn3)cc2)c1)N1CCCCC1
InChIInChI=1S/C32H33N5O2/c38-31(35-19-6-2-7-20-35)28-13-9-12-27(22-28)24-15-17-25(18-16-24)29-23-37(34-33-29)32(39)36-21-8-5-14-30(36)26-10-3-1-4-11-26/h1,3-4,9-13,15-18,22-23,30H,2,5-8,14,19-21H2
InChIKeySGQNTNACVSWXMA-UHFFFAOYSA-N
MW519.65 g/mol
LogP6.43
Rot. Bonds4

About [3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone

[3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 53364498) has the molecular formula C32H33N5O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is [3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone
PubChem CID53364498
Molecular FormulaC32H33N5O2
Molecular Weight519.65 g/mol
Exact Mass519.26
IUPAC Name[3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4c4ccccc4)nn3)cc2)c1)N1CCCCC1
InChIInChI=1S/C32H33N5O2/c38-31(35-19-6-2-7-20-35)28-13-9-12-27(22-28)24-15-17-25(18-16-24)29-23-37(34-33-29)32(39)36-21-8-5-14-30(36)26-10-3-1-4-11-26/h1,3-4,9-13,15-18,22-23,30H,2,5-8,14,19-21H2
InChIKeySGQNTNACVSWXMA-UHFFFAOYSA-N
XLogP6.43
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone (CID 53364498) is [3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone is O=C(c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4c4ccccc4)nn3)cc2)c1)N1CCCCC1.
What is the InChIKey of [3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is SGQNTNACVSWXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O2/c38-31(35-19-6-2-7-20-35)28-13-9-12-27(22-28)24-15-17-25(18-16-24)29-23-37(34-33-29)32(39)36-21-8-5-14-30(36)26-10-3-1-4-11-26/h1,3-4,9-13,15-18,22-23,30H,2,5-8,14,19-21H2.
What are the key properties of [3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone?
[3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 519.65 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 53364498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).