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

C33H35N5O2 — CID 53364480

IUPAC[4-[2-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(-c2ccccc2-c2cn(C(=O)N3CCCCC3Cc3ccccc3)nn2)cc1)N1CCCCC1
InChIInChI=1S/C33H35N5O2/c39-32(36-20-8-2-9-21-36)27-18-16-26(17-19-27)29-14-5-6-15-30(29)31-24-38(35-34-31)33(40)37-22-10-7-13-28(37)23-25-11-3-1-4-12-25/h1,3-6,11-12,14-19,24,28H,2,7-10,13,20-23H2
InChIKeyBZKQGEWVQRXGSA-UHFFFAOYSA-N
MW533.68 g/mol
LogP6.30
Rot. Bonds5

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

[4-[2-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 53364480) has the molecular formula C33H35N5O2 and a molecular weight of 533.68 g/mol. Its IUPAC name is [4-[2-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[2-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone
PubChem CID53364480
Molecular FormulaC33H35N5O2
Molecular Weight533.68 g/mol
Exact Mass533.28
IUPAC Name[4-[2-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(-c2ccccc2-c2cn(C(=O)N3CCCCC3Cc3ccccc3)nn2)cc1)N1CCCCC1
InChIInChI=1S/C33H35N5O2/c39-32(36-20-8-2-9-21-36)27-18-16-26(17-19-27)29-14-5-6-15-30(29)31-24-38(35-34-31)33(40)37-22-10-7-13-28(37)23-25-11-3-1-4-12-25/h1,3-6,11-12,14-19,24,28H,2,7-10,13,20-23H2
InChIKeyBZKQGEWVQRXGSA-UHFFFAOYSA-N
XLogP6.30
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[2-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

(2-benzylpiperidin-1-yl)-[4-[4-(2,6-dichlorophenyl)phenyl]triazol-1-yl]methanone
CID 158318006
[(2R)-2-benzylpiperidin-1-yl]-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]methanone
CID 97301456
(2-benzylpiperidin-1-yl)-[4-[6-(2,4,6-trimethylphenyl)-3-pyridinyl]triazol-1-yl]methanone
CID 158318007
[(2S)-2-benzylpiperidin-1-yl]-phenylmethanone
CID 155929798
(2-benzylpiperidin-1-yl)-[4-[4-(4-methoxy-6-methylpyrimidin-5-yl)phenyl]triazol-1-yl]methanone
CID 129201707
[(2S)-2-benzylpiperidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone
CID 95637474
(2-benzylpyrrolidin-1-yl)-[4-[(dimethylamino)methyl]phenyl]methanone
CID 75402551
[(2S)-2-(aminomethyl)piperidin-1-yl]-[4-(2-chlorophenyl)phenyl]methanone
CID 126432406
methyl 2-benzylazepane-1-carboxylate
CID 102314657
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 79027798
[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-phenylmethanone
CID 110411316
[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 1354348

Frequently Asked Questions

What is the IUPAC name of [4-[2-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[2-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone (CID 53364480) is [4-[2-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[2-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[2-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone is O=C(c1ccc(-c2ccccc2-c2cn(C(=O)N3CCCCC3Cc3ccccc3)nn2)cc1)N1CCCCC1.
What is the InChIKey of [4-[2-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is BZKQGEWVQRXGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O2/c39-32(36-20-8-2-9-21-36)27-18-16-26(17-19-27)29-14-5-6-15-30(29)31-24-38(35-34-31)33(40)37-22-10-7-13-28(37)23-25-11-3-1-4-12-25/h1,3-6,11-12,14-19,24,28H,2,7-10,13,20-23H2.
What are the key properties of [4-[2-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone?
[4-[2-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 533.68 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 53364480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).