[(1S)-1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone

C21H26FN3O2 — CID 97127472

IUPAC[(1S)-1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESCC1(C)C[C@@]1(C(=O)N1CCC(O)(Cn2ccnc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H26FN3O2/c1-19(2)13-21(19,16-3-5-17(22)6-4-16)18(26)25-10-7-20(27,8-11-25)14-24-12-9-23-15-24/h3-6,9,12,15,27H,7-8,10-11,13-14H2,1-2H3/t21-/m0/s1
InChIKeyXNLWLYILAPKPIP-NRFANRHFSA-N
MW371.46 g/mol
LogP2.74
Rot. Bonds4

About [(1S)-1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone

[(1S)-1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 97127472) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID97127472
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name[(1S)-1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESCC1(C)C[C@@]1(C(=O)N1CCC(O)(Cn2ccnc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H26FN3O2/c1-19(2)13-21(19,16-3-5-17(22)6-4-16)18(26)25-10-7-20(27,8-11-25)14-24-12-9-23-15-24/h3-6,9,12,15,27H,7-8,10-11,13-14H2,1-2H3/t21-/m0/s1
InChIKeyXNLWLYILAPKPIP-NRFANRHFSA-N
XLogP2.74
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 72845833
8-[(1S)-1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-1-methyl-1,8-diazaspiro[4.5]decan-2-one
CID 125155260
[1-[(1R)-1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 97154414
[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 72842525
1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-4-(imidazol-1-ylmethyl)piperidin-4-ol
CID 74233807
4-(imidazol-1-ylmethyl)-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-ol
CID 56888344
1-(imidazol-1-ylmethyl)-4-methylcyclohexan-1-ol
CID 59088177
[1-(4-fluorophenyl)cyclopropyl]-imidazol-1-ylmethanone
CID 110464029
4-(imidazol-1-ylmethyl)oxan-4-ol
CID 126856777
4-hydroxy-4-(imidazol-1-ylmethyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxamide
CID 119063880
4-(imidazol-1-ylmethyl)-1-(2-pyridin-3-ylethyl)piperidin-4-ol
CID 171388657
5-(cyclopentylmethyl)-3-(4-fluorophenyl)-3-(imidazol-1-ylmethyl)-2-methyl-1,2-oxazolidine
CID 14426214

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of [(1S)-1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone (CID 97127472) is [(1S)-1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone is CC1(C)C[C@@]1(C(=O)N1CCC(O)(Cn2ccnc2)CC1)c1ccc(F)cc1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is XNLWLYILAPKPIP-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-19(2)13-21(19,16-3-5-17(22)6-4-16)18(26)25-10-7-20(27,8-11-25)14-24-12-9-23-15-24/h3-6,9,12,15,27H,7-8,10-11,13-14H2,1-2H3/t21-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone?
[(1S)-1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 371.46 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 97127472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).