N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,1-dimethylimidazole-4-carboxamide

C18H22FN3O3 — CID 110146667

IUPACN-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,1-dimethylimidazole-4-carboxamide
SMILESCN(C(=O)c1cn(C)cn1)[C@@H]1CCC[C@H](Oc2cccc(F)c2)[C@H]1O
InChIInChI=1S/C18H22FN3O3/c1-21-10-14(20-11-21)18(24)22(2)15-7-4-8-16(17(15)23)25-13-6-3-5-12(19)9-13/h3,5-6,9-11,15-17,23H,4,7-8H2,1-2H3/t15-,16+,17+/m1/s1
InChIKeyWSIGLJTXUOZDIP-IKGGRYGDSA-N
MW347.39 g/mol
LogP1.99
Rot. Bonds4

About N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,1-dimethylimidazole-4-carboxamide

N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,1-dimethylimidazole-4-carboxamide (PubChem CID 110146667) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,1-dimethylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,1-dimethylimidazole-4-carboxamide
PubChem CID110146667
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC NameN-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,1-dimethylimidazole-4-carboxamide
SMILESCN(C(=O)c1cn(C)cn1)[C@@H]1CCC[C@H](Oc2cccc(F)c2)[C@H]1O
InChIInChI=1S/C18H22FN3O3/c1-21-10-14(20-11-21)18(24)22(2)15-7-4-8-16(17(15)23)25-13-6-3-5-12(19)9-13/h3,5-6,9-11,15-17,23H,4,7-8H2,1-2H3/t15-,16+,17+/m1/s1
InChIKeyWSIGLJTXUOZDIP-IKGGRYGDSA-N
XLogP1.99
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,1-dimethylimidazole-4-carboxamide?
The IUPAC name of N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,1-dimethylimidazole-4-carboxamide (CID 110146667) is N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,1-dimethylimidazole-4-carboxamide.
What is the SMILES notation for N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,1-dimethylimidazole-4-carboxamide?
The canonical SMILES for N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,1-dimethylimidazole-4-carboxamide is CN(C(=O)c1cn(C)cn1)[C@@H]1CCC[C@H](Oc2cccc(F)c2)[C@H]1O.
What is the InChIKey of N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,1-dimethylimidazole-4-carboxamide?
The InChIKey is WSIGLJTXUOZDIP-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-21-10-14(20-11-21)18(24)22(2)15-7-4-8-16(17(15)23)25-13-6-3-5-12(19)9-13/h3,5-6,9-11,15-17,23H,4,7-8H2,1-2H3/t15-,16+,17+/m1/s1.
What are the key properties of N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,1-dimethylimidazole-4-carboxamide?
N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,1-dimethylimidazole-4-carboxamide has a molecular weight of 347.39 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,1-dimethylimidazole-4-carboxamide is sourced from PubChem (CID 110146667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).