(1-methylimidazol-2-yl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]methanol

C17H19F3N4O3 — CID 133395983

IUPAC(1-methylimidazol-2-yl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]methanol
SMILESCn1ccnc1C(O)C1CCN(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H19F3N4O3/c1-22-9-6-21-16(22)15(25)11-4-7-23(8-5-11)12-2-3-14(24(26)27)13(10-12)17(18,19)20/h2-3,6,9-11,15,25H,4-5,7-8H2,1H3
InChIKeyCRWJXKBMIFLMHZ-UHFFFAOYSA-N
MW384.36 g/mol
LogP3.30
Rot. Bonds4

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

(1-methylimidazol-2-yl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]methanol (PubChem CID 133395983) has the molecular formula C17H19F3N4O3 and a molecular weight of 384.36 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]methanol
PubChem CID133395983
Molecular FormulaC17H19F3N4O3
Molecular Weight384.36 g/mol
Exact Mass384.14
IUPAC Name(1-methylimidazol-2-yl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]methanol
SMILESCn1ccnc1C(O)C1CCN(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H19F3N4O3/c1-22-9-6-21-16(22)15(25)11-4-7-23(8-5-11)12-2-3-14(24(26)27)13(10-12)17(18,19)20/h2-3,6,9-11,15,25H,4-5,7-8H2,1H3
InChIKeyCRWJXKBMIFLMHZ-UHFFFAOYSA-N
XLogP3.30
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 133395715
(1-methylimidazol-2-yl)-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]methanol
CID 133395692
1-[4-nitro-3-(trifluoromethyl)phenyl]-4-(triazol-1-yl)piperidine
CID 133455677
3-[4-nitro-3-(trifluoromethyl)phenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane
CID 133341418
N-methyl-2-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide
CID 133341455
4-chloro-5-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one
CID 133395840
(1-methylimidazol-2-yl)-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]methanol
CID 133384407
N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide
CID 133354781
2-methyl-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.4]octane
CID 122430191
(R)-(1-methylimidazol-2-yl)-(1-propan-2-ylpiperidin-4-yl)methanol
CID 176633384
4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-nitrobenzonitrile
CID 133384561
1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 133341033

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]methanol?
The IUPAC name of (1-methylimidazol-2-yl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]methanol (CID 133395983) is (1-methylimidazol-2-yl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]methanol.
What is the SMILES notation for (1-methylimidazol-2-yl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]methanol?
The canonical SMILES for (1-methylimidazol-2-yl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]methanol is Cn1ccnc1C(O)C1CCN(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.
What is the InChIKey of (1-methylimidazol-2-yl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]methanol?
The InChIKey is CRWJXKBMIFLMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O3/c1-22-9-6-21-16(22)15(25)11-4-7-23(8-5-11)12-2-3-14(24(26)27)13(10-12)17(18,19)20/h2-3,6,9-11,15,25H,4-5,7-8H2,1H3.
What are the key properties of (1-methylimidazol-2-yl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]methanol?
(1-methylimidazol-2-yl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]methanol has a molecular weight of 384.36 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]methanol is sourced from PubChem (CID 133395983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).