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

C23H33FN2O3 — CID 38027577

IUPACN-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
SMILESCOCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCc2ccc(F)cc2)C[C@H]1C(C)C
InChIInChI=1S/C23H33FN2O3/c1-15(2)21-10-18(16(3)9-19(21)13-26-23(28)14-29-4)11-22(27)25-12-17-5-7-20(24)8-6-17/h5-9,15,18-19,21H,10-14H2,1-4H3,(H,25,27)(H,26,28)/t18-,19-,21-/m0/s1
InChIKeyBWLGNSVQECVVTQ-ZJOUEHCJSA-N
MW404.53 g/mol
LogP3.45
Rot. Bonds9

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

N-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide (PubChem CID 38027577) has the molecular formula C23H33FN2O3 and a molecular weight of 404.53 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
PubChem CID38027577
Molecular FormulaC23H33FN2O3
Molecular Weight404.53 g/mol
Exact Mass404.25
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
SMILESCOCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCc2ccc(F)cc2)C[C@H]1C(C)C
InChIInChI=1S/C23H33FN2O3/c1-15(2)21-10-18(16(3)9-19(21)13-26-23(28)14-29-4)11-22(27)25-12-17-5-7-20(24)8-6-17/h5-9,15,18-19,21H,10-14H2,1-4H3,(H,25,27)(H,26,28)/t18-,19-,21-/m0/s1
InChIKeyBWLGNSVQECVVTQ-ZJOUEHCJSA-N
XLogP3.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide
CID 162809002
N-[[(1S,4S,6S)-4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide
CID 71693052
N-[(3,5-difluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
CID 38030201
2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-[[(2-methoxyacetyl)amino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 25390109
2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
CID 38027639
N-[(4-fluorophenyl)methyl]-1-[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine
CID 162799090
2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 38028459
4-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid
CID 78150158
2-(azetidin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 64616743
N-[[4-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-phenoxyacetamide
CID 78150169
4-fluoro-N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
CID 162836548
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888609

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide (CID 38027577) is N-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide is COCC(=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 N-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide?
The InChIKey is BWLGNSVQECVVTQ-ZJOUEHCJSA-N. The full InChI is InChI=1S/C23H33FN2O3/c1-15(2)21-10-18(16(3)9-19(21)13-26-23(28)14-29-4)11-22(27)25-12-17-5-7-20(24)8-6-17/h5-9,15,18-19,21H,10-14H2,1-4H3,(H,25,27)(H,26,28)/t18-,19-,21-/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide has a molecular weight of 404.53 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide is sourced from PubChem (CID 38027577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).