N-(4-benzylphenyl)-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide

C32H32N4O3 — CID 155439534

IUPACN-(4-benzylphenyl)-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide
SMILESC=CC(=O)N1CCC[C@@H](Oc2cc(-c3cnn(C)c3)ccc2C(=O)Nc2ccc(Cc3ccccc3)cc2)C1
InChIInChI=1S/C32H32N4O3/c1-3-31(37)36-17-7-10-28(22-36)39-30-19-25(26-20-33-35(2)21-26)13-16-29(30)32(38)34-27-14-11-24(12-15-27)18-23-8-5-4-6-9-23/h3-6,8-9,11-16,19-21,28H,1,7,10,17-18,22H2,2H3,(H,34,38)/t28-/m1/s1
InChIKeyAIWRCOWCKDIOIL-MUUNZHRXSA-N
MW520.63 g/mol
LogP5.49
Rot. Bonds8

About N-(4-benzylphenyl)-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide

N-(4-benzylphenyl)-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide (PubChem CID 155439534) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is N-(4-benzylphenyl)-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide.

Molecular Properties

Compound NameN-(4-benzylphenyl)-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide
PubChem CID155439534
Molecular FormulaC32H32N4O3
Molecular Weight520.63 g/mol
Exact Mass520.25
IUPAC NameN-(4-benzylphenyl)-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide
SMILESC=CC(=O)N1CCC[C@@H](Oc2cc(-c3cnn(C)c3)ccc2C(=O)Nc2ccc(Cc3ccccc3)cc2)C1
InChIInChI=1S/C32H32N4O3/c1-3-31(37)36-17-7-10-28(22-36)39-30-19-25(26-20-33-35(2)21-26)13-16-29(30)32(38)34-27-14-11-24(12-15-27)18-23-8-5-4-6-9-23/h3-6,8-9,11-16,19-21,28H,1,7,10,17-18,22H2,2H3,(H,34,38)/t28-/m1/s1
InChIKeyAIWRCOWCKDIOIL-MUUNZHRXSA-N
XLogP5.49
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-benzylphenyl)-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide?
The IUPAC name of N-(4-benzylphenyl)-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide (CID 155439534) is N-(4-benzylphenyl)-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide.
What is the SMILES notation for N-(4-benzylphenyl)-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide?
The canonical SMILES for N-(4-benzylphenyl)-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide is C=CC(=O)N1CCC[C@@H](Oc2cc(-c3cnn(C)c3)ccc2C(=O)Nc2ccc(Cc3ccccc3)cc2)C1.
What is the InChIKey of N-(4-benzylphenyl)-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide?
The InChIKey is AIWRCOWCKDIOIL-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H32N4O3/c1-3-31(37)36-17-7-10-28(22-36)39-30-19-25(26-20-33-35(2)21-26)13-16-29(30)32(38)34-27-14-11-24(12-15-27)18-23-8-5-4-6-9-23/h3-6,8-9,11-16,19-21,28H,1,7,10,17-18,22H2,2H3,(H,34,38)/t28-/m1/s1.
What are the key properties of N-(4-benzylphenyl)-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide?
N-(4-benzylphenyl)-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide has a molecular weight of 520.63 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzylphenyl)-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide is sourced from PubChem (CID 155439534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).