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

C22H30FN3O2 — CID 71693052

IUPACN-[[(1S,4S,6S)-4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@@H]1C=C(C)[C@H](Cc2nc3ccc(F)cc3[nH]2)C[C@H]1C(C)C
InChIInChI=1S/C22H30FN3O2/c1-13(2)18-8-15(14(3)7-16(18)11-24-22(27)12-28-4)9-21-25-19-6-5-17(23)10-20(19)26-21/h5-7,10,13,15-16,18H,8-9,11-12H2,1-4H3,(H,24,27)(H,25,26)/t15-,16-,18-/m0/s1
InChIKeyJEIFFPJAQVTCOJ-BQFCYCMXSA-N
MW387.50 g/mol
LogP3.86
Rot. Bonds7

About 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

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 (PubChem CID 71693052) has the molecular formula C22H30FN3O2 and a molecular weight of 387.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(1S,4S,6S)-4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide
PubChem CID71693052
Molecular FormulaC22H30FN3O2
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC NameN-[[(1S,4S,6S)-4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@@H]1C=C(C)[C@H](Cc2nc3ccc(F)cc3[nH]2)C[C@H]1C(C)C
InChIInChI=1S/C22H30FN3O2/c1-13(2)18-8-15(14(3)7-16(18)11-24-22(27)12-28-4)9-21-25-19-6-5-17(23)10-20(19)26-21/h5-7,10,13,15-16,18H,8-9,11-12H2,1-4H3,(H,24,27)(H,25,26)/t15-,16-,18-/m0/s1
InChIKeyJEIFFPJAQVTCOJ-BQFCYCMXSA-N
XLogP3.86
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.86
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

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
N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide
CID 78150061
5-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid
CID 78150241
5-[[(1S,4S,6S)-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid
CID 71693206
methyl 2-[[4-[[[2-(dimethylamino)acetyl]amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
CID 78150227
methyl 2-[[(1S,4S,5S)-2-methyl-4-[(2-methylpropanoylamino)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
CID 71693168
2-ethyl-N-[[3-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide
CID 78150078
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
methyl 2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
CID 78150235
2-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 163097487
4-[[(1S,4S,6S)-4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid
CID 71693105
methyl 2-[[2-methyl-5-propan-2-yl-4-[(pyrazine-2-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
CID 78150215

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)NC[C@@H]1C=C(C)[C@H](Cc2nc3ccc(F)cc3[nH]2)C[C@H]1C(C)C.
What is the InChIKey of 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?
The InChIKey is JEIFFPJAQVTCOJ-BQFCYCMXSA-N. The full InChI is InChI=1S/C22H30FN3O2/c1-13(2)18-8-15(14(3)7-16(18)11-24-22(27)12-28-4)9-21-25-19-6-5-17(23)10-20(19)26-21/h5-7,10,13,15-16,18H,8-9,11-12H2,1-4H3,(H,24,27)(H,25,26)/t15-,16-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 387.50 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71693052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).