2-cyclopentyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]-2-phenylacetamide

C25H31FN2O — CID 174449377

IUPAC2-cyclopentyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]-2-phenylacetamide
SMILES[H]/N=C(\CCc1ccc(F)cc1)C[C@H](C)NC(=O)C(c1ccccc1)C1CCCC1
InChIInChI=1S/C25H31FN2O/c1-18(17-23(27)16-13-19-11-14-22(26)15-12-19)28-25(29)24(21-9-5-6-10-21)20-7-3-2-4-8-20/h2-4,7-8,11-12,14-15,18,21,24,27H,5-6,9-10,13,16-17H2,1H3,(H,28,29)/b27-23+/t18-,24?/m0/s1
InChIKeyYPXYJHOWLKHMBK-XUPSLLQCSA-N
MW394.53 g/mol
LogP5.65
Rot. Bonds9

About 2-cyclopentyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]-2-phenylacetamide

2-cyclopentyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]-2-phenylacetamide (PubChem CID 174449377) has the molecular formula C25H31FN2O and a molecular weight of 394.53 g/mol. Its IUPAC name is 2-cyclopentyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]-2-phenylacetamide.

Molecular Properties

Compound Name2-cyclopentyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]-2-phenylacetamide
PubChem CID174449377
Molecular FormulaC25H31FN2O
Molecular Weight394.53 g/mol
Exact Mass394.24
IUPAC Name2-cyclopentyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]-2-phenylacetamide
SMILES[H]/N=C(\CCc1ccc(F)cc1)C[C@H](C)NC(=O)C(c1ccccc1)C1CCCC1
InChIInChI=1S/C25H31FN2O/c1-18(17-23(27)16-13-19-11-14-22(26)15-12-19)28-25(29)24(21-9-5-6-10-21)20-7-3-2-4-8-20/h2-4,7-8,11-12,14-15,18,21,24,27H,5-6,9-10,13,16-17H2,1H3,(H,28,29)/b27-23+/t18-,24?/m0/s1
InChIKeyYPXYJHOWLKHMBK-XUPSLLQCSA-N
XLogP5.65
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]-2-phenylacetamide?
The IUPAC name of 2-cyclopentyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]-2-phenylacetamide (CID 174449377) is 2-cyclopentyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]-2-phenylacetamide.
What is the SMILES notation for 2-cyclopentyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]-2-phenylacetamide?
The canonical SMILES for 2-cyclopentyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]-2-phenylacetamide is [H]/N=C(\CCc1ccc(F)cc1)C[C@H](C)NC(=O)C(c1ccccc1)C1CCCC1.
What is the InChIKey of 2-cyclopentyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]-2-phenylacetamide?
The InChIKey is YPXYJHOWLKHMBK-XUPSLLQCSA-N. The full InChI is InChI=1S/C25H31FN2O/c1-18(17-23(27)16-13-19-11-14-22(26)15-12-19)28-25(29)24(21-9-5-6-10-21)20-7-3-2-4-8-20/h2-4,7-8,11-12,14-15,18,21,24,27H,5-6,9-10,13,16-17H2,1H3,(H,28,29)/b27-23+/t18-,24?/m0/s1.
What are the key properties of 2-cyclopentyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]-2-phenylacetamide?
2-cyclopentyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]-2-phenylacetamide has a molecular weight of 394.53 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]-2-phenylacetamide is sourced from PubChem (CID 174449377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).