[4-nitro-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]phenyl]methanol

C16H17F3N4O3 — CID 133437985

IUPAC[4-nitro-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]phenyl]methanol
SMILESO=[N+]([O-])c1ccc(CO)cc1N1CCC(c2ncc(C(F)(F)F)[nH]2)CC1
InChIInChI=1S/C16H17F3N4O3/c17-16(18,19)14-8-20-15(21-14)11-3-5-22(6-4-11)13-7-10(9-24)1-2-12(13)23(25)26/h1-2,7-8,11,24H,3-6,9H2,(H,20,21)
InChIKeyXVEKMQOOPQTDJJ-UHFFFAOYSA-N
MW370.33 g/mol
LogP3.21
Rot. Bonds4

About [4-nitro-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]phenyl]methanol

[4-nitro-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]phenyl]methanol (PubChem CID 133437985) has the molecular formula C16H17F3N4O3 and a molecular weight of 370.33 g/mol. Its IUPAC name is [4-nitro-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-nitro-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]phenyl]methanol
PubChem CID133437985
Molecular FormulaC16H17F3N4O3
Molecular Weight370.33 g/mol
Exact Mass370.13
IUPAC Name[4-nitro-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]phenyl]methanol
SMILESO=[N+]([O-])c1ccc(CO)cc1N1CCC(c2ncc(C(F)(F)F)[nH]2)CC1
InChIInChI=1S/C16H17F3N4O3/c17-16(18,19)14-8-20-15(21-14)11-3-5-22(6-4-11)13-7-10(9-24)1-2-12(13)23(25)26/h1-2,7-8,11,24H,3-6,9H2,(H,20,21)
InChIKeyXVEKMQOOPQTDJJ-UHFFFAOYSA-N
XLogP3.21
TPSA95.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-nitro-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]methanol
CID 133438802
2,2,2-trifluoro-1-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]ethanol
CID 133438430
[3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437687
[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437842
[3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol
CID 133437724
[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-nitrophenyl]methanol
CID 133438806
[3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133437902
[3-[4-(2-chlorophenoxy)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133438594
[3-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133438012
[4-[5-(hydroxymethyl)-2-nitrophenyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 75517498
(4-chlorophenyl)-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]methanol
CID 133437706
[3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437679

Frequently Asked Questions

What is the IUPAC name of [4-nitro-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]phenyl]methanol?
The IUPAC name of [4-nitro-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]phenyl]methanol (CID 133437985) is [4-nitro-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]phenyl]methanol.
What is the SMILES notation for [4-nitro-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]phenyl]methanol?
The canonical SMILES for [4-nitro-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]phenyl]methanol is O=[N+]([O-])c1ccc(CO)cc1N1CCC(c2ncc(C(F)(F)F)[nH]2)CC1.
What is the InChIKey of [4-nitro-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]phenyl]methanol?
The InChIKey is XVEKMQOOPQTDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O3/c17-16(18,19)14-8-20-15(21-14)11-3-5-22(6-4-11)13-7-10(9-24)1-2-12(13)23(25)26/h1-2,7-8,11,24H,3-6,9H2,(H,20,21).
What are the key properties of [4-nitro-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]phenyl]methanol?
[4-nitro-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]phenyl]methanol has a molecular weight of 370.33 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-nitro-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]phenyl]methanol is sourced from PubChem (CID 133437985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).