5-amino-1-[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]imidazole-4-carboxamide

C16H16ClF3N6O3 — CID 100758338

IUPAC5-amino-1-[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]imidazole-4-carboxamide
SMILESNC(=O)c1ncn(C2CCN(c3cc(Cl)c(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1N
InChIInChI=1S/C16H16ClF3N6O3/c17-10-6-11(12(26(28)29)5-9(10)16(18,19)20)24-3-1-8(2-4-24)25-7-23-13(14(25)21)15(22)27/h5-8H,1-4,21H2,(H2,22,27)
InChIKeyPHQWUNLETRAGDT-UHFFFAOYSA-N
MW432.79 g/mol
LogP2.99
Rot. Bonds4

About 5-amino-1-[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]imidazole-4-carboxamide

5-amino-1-[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]imidazole-4-carboxamide (PubChem CID 100758338) has the molecular formula C16H16ClF3N6O3 and a molecular weight of 432.79 g/mol. Its IUPAC name is 5-amino-1-[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]imidazole-4-carboxamide
PubChem CID100758338
Molecular FormulaC16H16ClF3N6O3
Molecular Weight432.79 g/mol
Exact Mass432.09
IUPAC Name5-amino-1-[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]imidazole-4-carboxamide
SMILESNC(=O)c1ncn(C2CCN(c3cc(Cl)c(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1N
InChIInChI=1S/C16H16ClF3N6O3/c17-10-6-11(12(26(28)29)5-9(10)16(18,19)20)24-3-1-8(2-4-24)25-7-23-13(14(25)21)15(22)27/h5-8H,1-4,21H2,(H2,22,27)
InChIKeyPHQWUNLETRAGDT-UHFFFAOYSA-N
XLogP2.99
TPSA133.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.79
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-amino-1-[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]imidazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 52864203
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid
CID 122064566
5-amino-1-[1-(4-nitro-3-propan-2-yloxyphenyl)piperidin-4-yl]imidazole-4-carboxamide
CID 100758332
1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 133285407
2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
CID 3986576
1-[[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidin-2-one
CID 133326280
2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55370215
4-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 112814914
4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 133276236
7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane
CID 133293327
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-3-nitropyrazole
CID 49429539
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine
CID 24606737

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]imidazole-4-carboxamide?
The IUPAC name of 5-amino-1-[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]imidazole-4-carboxamide (CID 100758338) is 5-amino-1-[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]imidazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]imidazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]imidazole-4-carboxamide is NC(=O)c1ncn(C2CCN(c3cc(Cl)c(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1N.
What is the InChIKey of 5-amino-1-[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]imidazole-4-carboxamide?
The InChIKey is PHQWUNLETRAGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N6O3/c17-10-6-11(12(26(28)29)5-9(10)16(18,19)20)24-3-1-8(2-4-24)25-7-23-13(14(25)21)15(22)27/h5-8H,1-4,21H2,(H2,22,27).
What are the key properties of 5-amino-1-[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]imidazole-4-carboxamide?
5-amino-1-[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]imidazole-4-carboxamide has a molecular weight of 432.79 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]imidazole-4-carboxamide is sourced from PubChem (CID 100758338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).