(2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methyl-2-nitrosopropan-1-one

C18H18ClF3N4O2 — CID 118182687

IUPAC(2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methyl-2-nitrosopropan-1-one
SMILESC[C@@](N=O)(C(=O)N1CCC(n2ccnc2-c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C18H18ClF3N4O2/c1-17(24-28,18(20,21)22)16(27)25-9-6-14(7-10-25)26-11-8-23-15(26)12-2-4-13(19)5-3-12/h2-5,8,11,14H,6-7,9-10H2,1H3/t17-/m1/s1
InChIKeyFHIWAZACNGDRHQ-QGZVFWFLSA-N
MW414.82 g/mol
LogP4.45
Rot. Bonds4

About (2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methyl-2-nitrosopropan-1-one

(2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methyl-2-nitrosopropan-1-one (PubChem CID 118182687) has the molecular formula C18H18ClF3N4O2 and a molecular weight of 414.82 g/mol. Its IUPAC name is (2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methyl-2-nitrosopropan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methyl-2-nitrosopropan-1-one
PubChem CID118182687
Molecular FormulaC18H18ClF3N4O2
Molecular Weight414.82 g/mol
Exact Mass414.11
IUPAC Name(2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methyl-2-nitrosopropan-1-one
SMILESC[C@@](N=O)(C(=O)N1CCC(n2ccnc2-c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C18H18ClF3N4O2/c1-17(24-28,18(20,21)22)16(27)25-9-6-14(7-10-25)26-11-8-23-15(26)12-2-4-13(19)5-3-12/h2-5,8,11,14H,6-7,9-10H2,1H3/t17-/m1/s1
InChIKeyFHIWAZACNGDRHQ-QGZVFWFLSA-N
XLogP4.45
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methylpropane-1,2-diol
CID 162595839
1-[4-[5-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 122643886
formic acid;methyl 4-[1-(oxan-4-yl)imidazol-2-yl]benzoate
CID 154919892
ethyl 4-[3-(4-chlorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate
CID 118167079
tert-butyl 4-(2-propan-2-ylimidazol-1-yl)piperidine-1-carboxylate
CID 23084185
4-[[4-[2-(4-methylsulfanylphenyl)imidazol-1-yl]piperidin-1-yl]methyl]pyridine
CID 56863611
4-[1-[(2R,4R)-1,2-dimethylpiperidin-4-yl]imidazol-2-yl]phenol
CID 155493826
5-amino-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]imidazole-4-carboxylic acid
CID 167721230
tert-butyl 4-(2-ethylimidazol-1-yl)piperidine-1-carboxylate
CID 23084136
1-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 130387978
1-[4-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 130388004
tert-butyl 3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 123323179

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methyl-2-nitrosopropan-1-one?
The IUPAC name of (2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methyl-2-nitrosopropan-1-one (CID 118182687) is (2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methyl-2-nitrosopropan-1-one.
What is the SMILES notation for (2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methyl-2-nitrosopropan-1-one?
The canonical SMILES for (2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methyl-2-nitrosopropan-1-one is C[C@@](N=O)(C(=O)N1CCC(n2ccnc2-c2ccc(Cl)cc2)CC1)C(F)(F)F.
What is the InChIKey of (2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methyl-2-nitrosopropan-1-one?
The InChIKey is FHIWAZACNGDRHQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18ClF3N4O2/c1-17(24-28,18(20,21)22)16(27)25-9-6-14(7-10-25)26-11-8-23-15(26)12-2-4-13(19)5-3-12/h2-5,8,11,14H,6-7,9-10H2,1H3/t17-/m1/s1.
What are the key properties of (2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methyl-2-nitrosopropan-1-one?
(2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methyl-2-nitrosopropan-1-one has a molecular weight of 414.82 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methyl-2-nitrosopropan-1-one is sourced from PubChem (CID 118182687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).