1-[[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidin-2-one

C18H21ClF3N3O3 — CID 133326280

IUPAC1-[[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidin-2-one
SMILESO=C1CCCCN1CC1CCN(c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H21ClF3N3O3/c19-14-10-15(16(25(27)28)9-13(14)18(20,21)22)23-7-4-12(5-8-23)11-24-6-2-1-3-17(24)26/h9-10,12H,1-8,11H2
InChIKeyVYVRTOALBRTTMB-UHFFFAOYSA-N
MW419.83 g/mol
LogP4.50
Rot. Bonds4

About 1-[[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidin-2-one

1-[[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidin-2-one (PubChem CID 133326280) has the molecular formula C18H21ClF3N3O3 and a molecular weight of 419.83 g/mol. Its IUPAC name is 1-[[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidin-2-one
PubChem CID133326280
Molecular FormulaC18H21ClF3N3O3
Molecular Weight419.83 g/mol
Exact Mass419.12
IUPAC Name1-[[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidin-2-one
SMILESO=C1CCCCN1CC1CCN(c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H21ClF3N3O3/c19-14-10-15(16(25(27)28)9-13(14)18(20,21)22)23-7-4-12(5-8-23)11-24-6-2-1-3-17(24)26/h9-10,12H,1-8,11H2
InChIKeyVYVRTOALBRTTMB-UHFFFAOYSA-N
XLogP4.50
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.83
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]piperidin-2-one
CID 133326242
6-nitro-7-[4-[(2-oxopiperidin-1-yl)methyl]piperidin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 133326272
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid
CID 122064566
2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
CID 3986576
1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 133285407
4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 52864203
1-[[2-[[5-chloro-2-nitro-4-(trifluoromethyl)anilino]methyl]phenyl]methyl]pyrrolidin-2-one
CID 46405123
7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane
CID 133293327
2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55370215
5-amino-1-[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]imidazole-4-carboxamide
CID 100758338
4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 133276236
1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitrophenyl]piperidine
CID 139507437

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidin-2-one?
The IUPAC name of 1-[[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidin-2-one (CID 133326280) is 1-[[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidin-2-one.
What is the SMILES notation for 1-[[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidin-2-one?
The canonical SMILES for 1-[[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidin-2-one is O=C1CCCCN1CC1CCN(c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidin-2-one?
The InChIKey is VYVRTOALBRTTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N3O3/c19-14-10-15(16(25(27)28)9-13(14)18(20,21)22)23-7-4-12(5-8-23)11-24-6-2-1-3-17(24)26/h9-10,12H,1-8,11H2.
What are the key properties of 1-[[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidin-2-one?
1-[[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidin-2-one has a molecular weight of 419.83 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidin-2-one is sourced from PubChem (CID 133326280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).