2-[1-[4-[(2-cyclohexylacetyl)amino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide

C29H38FN3O2 — CID 16667140

IUPAC2-[1-[4-[(2-cyclohexylacetyl)amino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide
SMILESCCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)CC3CCCCC3)cc2F)CC1
InChIInChI=1S/C29H38FN3O2/c1-2-31-29(35)28(22-11-7-4-8-12-22)23-15-17-33(18-16-23)26-14-13-24(20-25(26)30)32-27(34)19-21-9-5-3-6-10-21/h4,7-8,11-14,20-21,23,28H,2-3,5-6,9-10,15-19H2,1H3,(H,31,35)(H,32,34)
InChIKeyOGMBOYQZZCOSLF-UHFFFAOYSA-N
MW479.64 g/mol
LogP5.87
Rot. Bonds8

About 2-[1-[4-[(2-cyclohexylacetyl)amino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide

2-[1-[4-[(2-cyclohexylacetyl)amino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide (PubChem CID 16667140) has the molecular formula C29H38FN3O2 and a molecular weight of 479.64 g/mol. Its IUPAC name is 2-[1-[4-[(2-cyclohexylacetyl)amino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide.

Molecular Properties

Compound Name2-[1-[4-[(2-cyclohexylacetyl)amino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide
PubChem CID16667140
Molecular FormulaC29H38FN3O2
Molecular Weight479.64 g/mol
Exact Mass479.29
IUPAC Name2-[1-[4-[(2-cyclohexylacetyl)amino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide
SMILESCCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)CC3CCCCC3)cc2F)CC1
InChIInChI=1S/C29H38FN3O2/c1-2-31-29(35)28(22-11-7-4-8-12-22)23-15-17-33(18-16-23)26-14-13-24(20-25(26)30)32-27(34)19-21-9-5-3-6-10-21/h4,7-8,11-14,20-21,23,28H,2-3,5-6,9-10,15-19H2,1H3,(H,31,35)(H,32,34)
InChIKeyOGMBOYQZZCOSLF-UHFFFAOYSA-N
XLogP5.87
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2-cyclohexylacetyl)amino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide?
The IUPAC name of 2-[1-[4-[(2-cyclohexylacetyl)amino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide (CID 16667140) is 2-[1-[4-[(2-cyclohexylacetyl)amino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide.
What is the SMILES notation for 2-[1-[4-[(2-cyclohexylacetyl)amino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide?
The canonical SMILES for 2-[1-[4-[(2-cyclohexylacetyl)amino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide is CCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)CC3CCCCC3)cc2F)CC1.
What is the InChIKey of 2-[1-[4-[(2-cyclohexylacetyl)amino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide?
The InChIKey is OGMBOYQZZCOSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O2/c1-2-31-29(35)28(22-11-7-4-8-12-22)23-15-17-33(18-16-23)26-14-13-24(20-25(26)30)32-27(34)19-21-9-5-3-6-10-21/h4,7-8,11-14,20-21,23,28H,2-3,5-6,9-10,15-19H2,1H3,(H,31,35)(H,32,34).
What are the key properties of 2-[1-[4-[(2-cyclohexylacetyl)amino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide?
2-[1-[4-[(2-cyclohexylacetyl)amino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide has a molecular weight of 479.64 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(2-cyclohexylacetyl)amino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide is sourced from PubChem (CID 16667140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).