2,2-dicyclohexyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]acetamide

C26H39FN2O — CID 174435957

IUPAC2,2-dicyclohexyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]acetamide
SMILES[H]/N=C(\CCc1ccc(F)cc1)C[C@H](C)NC(=O)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C26H39FN2O/c1-19(18-24(28)17-14-20-12-15-23(27)16-13-20)29-26(30)25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h12-13,15-16,19,21-22,25,28H,2-11,14,17-18H2,1H3,(H,29,30)/b28-24+/t19-/m0/s1
InChIKeyUHTFSXMAGKRZGU-QGANWBKESA-N
MW414.61 g/mol
LogP6.45
Rot. Bonds9

About 2,2-dicyclohexyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]acetamide

2,2-dicyclohexyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]acetamide (PubChem CID 174435957) has the molecular formula C26H39FN2O and a molecular weight of 414.61 g/mol. Its IUPAC name is 2,2-dicyclohexyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-dicyclohexyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]acetamide
PubChem CID174435957
Molecular FormulaC26H39FN2O
Molecular Weight414.61 g/mol
Exact Mass414.30
IUPAC Name2,2-dicyclohexyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]acetamide
SMILES[H]/N=C(\CCc1ccc(F)cc1)C[C@H](C)NC(=O)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C26H39FN2O/c1-19(18-24(28)17-14-20-12-15-23(27)16-13-20)29-26(30)25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h12-13,15-16,19,21-22,25,28H,2-11,14,17-18H2,1H3,(H,29,30)/b28-24+/t19-/m0/s1
InChIKeyUHTFSXMAGKRZGU-QGANWBKESA-N
XLogP6.45
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.61
LogP ≤ 56.45
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 2,2-dicyclohexyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]acetamide?
The IUPAC name of 2,2-dicyclohexyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]acetamide (CID 174435957) is 2,2-dicyclohexyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]acetamide.
What is the SMILES notation for 2,2-dicyclohexyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]acetamide?
The canonical SMILES for 2,2-dicyclohexyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]acetamide is [H]/N=C(\CCc1ccc(F)cc1)C[C@H](C)NC(=O)C(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 2,2-dicyclohexyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]acetamide?
The InChIKey is UHTFSXMAGKRZGU-QGANWBKESA-N. The full InChI is InChI=1S/C26H39FN2O/c1-19(18-24(28)17-14-20-12-15-23(27)16-13-20)29-26(30)25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h12-13,15-16,19,21-22,25,28H,2-11,14,17-18H2,1H3,(H,29,30)/b28-24+/t19-/m0/s1.
What are the key properties of 2,2-dicyclohexyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]acetamide?
2,2-dicyclohexyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]acetamide has a molecular weight of 414.61 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dicyclohexyl-N-[(2S)-6-(4-fluorophenyl)-4-iminohexan-2-yl]acetamide is sourced from PubChem (CID 174435957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).