2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide

C29H36FN5O3 — CID 16667090

IUPAC2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide
SMILESCCN(CC)C(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)Nc3c(C)noc3C)cc2F)CC1
InChIInChI=1S/C29H36FN5O3/c1-5-34(6-2)28(36)26(21-10-8-7-9-11-21)22-14-16-35(17-15-22)25-13-12-23(18-24(25)30)31-29(37)32-27-19(3)33-38-20(27)4/h7-13,18,22,26H,5-6,14-17H2,1-4H3,(H2,31,32,37)
InChIKeyHHXQMLIHQFHIJU-UHFFFAOYSA-N
MW521.64 g/mol
LogP5.94
Rot. Bonds8

About 2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide

2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide (PubChem CID 16667090) has the molecular formula C29H36FN5O3 and a molecular weight of 521.64 g/mol. Its IUPAC name is 2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide.

Molecular Properties

Compound Name2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide
PubChem CID16667090
Molecular FormulaC29H36FN5O3
Molecular Weight521.64 g/mol
Exact Mass521.28
IUPAC Name2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide
SMILESCCN(CC)C(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)Nc3c(C)noc3C)cc2F)CC1
InChIInChI=1S/C29H36FN5O3/c1-5-34(6-2)28(36)26(21-10-8-7-9-11-21)22-14-16-35(17-15-22)25-13-12-23(18-24(25)30)31-29(37)32-27-19(3)33-38-20(27)4/h7-13,18,22,26H,5-6,14-17H2,1-4H3,(H2,31,32,37)
InChIKeyHHXQMLIHQFHIJU-UHFFFAOYSA-N
XLogP5.94
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide?
The IUPAC name of 2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide (CID 16667090) is 2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide.
What is the SMILES notation for 2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide?
The canonical SMILES for 2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide is CCN(CC)C(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)Nc3c(C)noc3C)cc2F)CC1.
What is the InChIKey of 2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide?
The InChIKey is HHXQMLIHQFHIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O3/c1-5-34(6-2)28(36)26(21-10-8-7-9-11-21)22-14-16-35(17-15-22)25-13-12-23(18-24(25)30)31-29(37)32-27-19(3)33-38-20(27)4/h7-13,18,22,26H,5-6,14-17H2,1-4H3,(H2,31,32,37).
What are the key properties of 2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide?
2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide has a molecular weight of 521.64 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide is sourced from PubChem (CID 16667090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).