2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[(4-fluorophenyl)methyl]acetamide

C22H31FN2O2 — CID 38027546

IUPAC2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCc2ccc(F)cc2)C[C@H]1C(C)C
InChIInChI=1S/C22H31FN2O2/c1-14(2)21-10-18(15(3)9-19(21)13-24-16(4)26)11-22(27)25-12-17-5-7-20(23)8-6-17/h5-9,14,18-19,21H,10-13H2,1-4H3,(H,24,26)(H,25,27)/t18-,19-,21-/m0/s1
InChIKeyHSMAJSXGWYAANE-ZJOUEHCJSA-N
MW374.50 g/mol
LogP3.82
Rot. Bonds7

About 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 38027546) has the molecular formula C22H31FN2O2 and a molecular weight of 374.50 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID38027546
Molecular FormulaC22H31FN2O2
Molecular Weight374.50 g/mol
Exact Mass374.24
IUPAC Name2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCc2ccc(F)cc2)C[C@H]1C(C)C
InChIInChI=1S/C22H31FN2O2/c1-14(2)21-10-18(15(3)9-19(21)13-24-16(4)26)11-22(27)25-12-17-5-7-20(23)8-6-17/h5-9,14,18-19,21H,10-13H2,1-4H3,(H,24,26)(H,25,27)/t18-,19-,21-/m0/s1
InChIKeyHSMAJSXGWYAANE-ZJOUEHCJSA-N
XLogP3.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 38027546) is 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[(4-fluorophenyl)methyl]acetamide is CC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCc2ccc(F)cc2)C[C@H]1C(C)C.
What is the InChIKey of 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is HSMAJSXGWYAANE-ZJOUEHCJSA-N. The full InChI is InChI=1S/C22H31FN2O2/c1-14(2)21-10-18(15(3)9-19(21)13-24-16(4)26)11-22(27)25-12-17-5-7-20(23)8-6-17/h5-9,14,18-19,21H,10-13H2,1-4H3,(H,24,26)(H,25,27)/t18-,19-,21-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 374.50 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 38027546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).