1-[(3R,4S)-1-[3-(4-fluorophenyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide

C21H22FN3O3 — CID 10156790

IUPAC1-[(3R,4S)-1-[3-(4-fluorophenyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide
SMILESC[C@H](O)[C@@H](CCOc1cccc(-c2ccc(F)cc2)c1)n1cnc(C(N)=O)c1
InChIInChI=1S/C21H22FN3O3/c1-14(26)20(25-12-19(21(23)27)24-13-25)9-10-28-18-4-2-3-16(11-18)15-5-7-17(22)8-6-15/h2-8,11-14,20,26H,9-10H2,1H3,(H2,23,27)/t14-,20+/m0/s1
InChIKeyUXHPLRGSCBTRSQ-VBKZILBWSA-N
MW383.42 g/mol
LogP3.18
Rot. Bonds8

About 1-[(3R,4S)-1-[3-(4-fluorophenyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide

1-[(3R,4S)-1-[3-(4-fluorophenyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide (PubChem CID 10156790) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 1-[(3R,4S)-1-[3-(4-fluorophenyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S)-1-[3-(4-fluorophenyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide
PubChem CID10156790
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name1-[(3R,4S)-1-[3-(4-fluorophenyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide
SMILESC[C@H](O)[C@@H](CCOc1cccc(-c2ccc(F)cc2)c1)n1cnc(C(N)=O)c1
InChIInChI=1S/C21H22FN3O3/c1-14(26)20(25-12-19(21(23)27)24-13-25)9-10-28-18-4-2-3-16(11-18)15-5-7-17(22)8-6-15/h2-8,11-14,20,26H,9-10H2,1H3,(H2,23,27)/t14-,20+/m0/s1
InChIKeyUXHPLRGSCBTRSQ-VBKZILBWSA-N
XLogP3.18
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-[3-(4-fluorophenyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide?
The IUPAC name of 1-[(3R,4S)-1-[3-(4-fluorophenyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide (CID 10156790) is 1-[(3R,4S)-1-[3-(4-fluorophenyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[(3R,4S)-1-[3-(4-fluorophenyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-[(3R,4S)-1-[3-(4-fluorophenyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide is C[C@H](O)[C@@H](CCOc1cccc(-c2ccc(F)cc2)c1)n1cnc(C(N)=O)c1.
What is the InChIKey of 1-[(3R,4S)-1-[3-(4-fluorophenyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide?
The InChIKey is UXHPLRGSCBTRSQ-VBKZILBWSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-14(26)20(25-12-19(21(23)27)24-13-25)9-10-28-18-4-2-3-16(11-18)15-5-7-17(22)8-6-15/h2-8,11-14,20,26H,9-10H2,1H3,(H2,23,27)/t14-,20+/m0/s1.
What are the key properties of 1-[(3R,4S)-1-[3-(4-fluorophenyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide?
1-[(3R,4S)-1-[3-(4-fluorophenyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide has a molecular weight of 383.42 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1-[3-(4-fluorophenyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide is sourced from PubChem (CID 10156790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).