2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)-4,5-dihydroimidazol-2-yl]phenyl]methyl]-5-nitropyridin-4-amine

C17H15ClF3N5O2 — CID 170707636

IUPAC2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)-4,5-dihydroimidazol-2-yl]phenyl]methyl]-5-nitropyridin-4-amine
SMILESCN1CC(C(F)(F)F)N=C1c1ccc(CNc2cc(Cl)ncc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H15ClF3N5O2/c1-25-9-14(17(19,20)21)24-16(25)11-4-2-10(3-5-11)7-22-12-6-15(18)23-8-13(12)26(27)28/h2-6,8,14H,7,9H2,1H3,(H,22,23)
InChIKeyUPOFGVWDUDTNON-UHFFFAOYSA-N
MW413.79 g/mol
LogP3.88
Rot. Bonds5

About 2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)-4,5-dihydroimidazol-2-yl]phenyl]methyl]-5-nitropyridin-4-amine

2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)-4,5-dihydroimidazol-2-yl]phenyl]methyl]-5-nitropyridin-4-amine (PubChem CID 170707636) has the molecular formula C17H15ClF3N5O2 and a molecular weight of 413.79 g/mol. Its IUPAC name is 2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)-4,5-dihydroimidazol-2-yl]phenyl]methyl]-5-nitropyridin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)-4,5-dihydroimidazol-2-yl]phenyl]methyl]-5-nitropyridin-4-amine
PubChem CID170707636
Molecular FormulaC17H15ClF3N5O2
Molecular Weight413.79 g/mol
Exact Mass413.09
IUPAC Name2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)-4,5-dihydroimidazol-2-yl]phenyl]methyl]-5-nitropyridin-4-amine
SMILESCN1CC(C(F)(F)F)N=C1c1ccc(CNc2cc(Cl)ncc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H15ClF3N5O2/c1-25-9-14(17(19,20)21)24-16(25)11-4-2-10(3-5-11)7-22-12-6-15(18)23-8-13(12)26(27)28/h2-6,8,14H,7,9H2,1H3,(H,22,23)
InChIKeyUPOFGVWDUDTNON-UHFFFAOYSA-N
XLogP3.88
TPSA83.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.79
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)-4,5-dihydroimidazol-2-yl]phenyl]methyl]-5-nitropyridin-4-amine 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

2-[(2-chloro-5-nitro-4-pyridinyl)amino]acetonitrile
CID 170737437
2-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitropyridin-4-amine
CID 178077999
2-[(2-chloro-5-nitro-4-pyridinyl)amino]-N,N-dimethylacetamide
CID 141369480
4,5-dichloro-N-[(4-ethylphenyl)methyl]-2-nitroaniline
CID 106900043
N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
CID 43349332
6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442087
2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline
CID 107634704
2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103734127
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitropyridine-4-carboxamide
CID 103730707
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749195
4-[(5-chloro-2-nitroanilino)methyl]phenol
CID 43685982
N-[(4-chlorophenyl)methyl]-4-fluoro-2-nitroaniline
CID 14952976

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)-4,5-dihydroimidazol-2-yl]phenyl]methyl]-5-nitropyridin-4-amine?
The IUPAC name of 2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)-4,5-dihydroimidazol-2-yl]phenyl]methyl]-5-nitropyridin-4-amine (CID 170707636) is 2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)-4,5-dihydroimidazol-2-yl]phenyl]methyl]-5-nitropyridin-4-amine.
What is the SMILES notation for 2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)-4,5-dihydroimidazol-2-yl]phenyl]methyl]-5-nitropyridin-4-amine?
The canonical SMILES for 2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)-4,5-dihydroimidazol-2-yl]phenyl]methyl]-5-nitropyridin-4-amine is CN1CC(C(F)(F)F)N=C1c1ccc(CNc2cc(Cl)ncc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)-4,5-dihydroimidazol-2-yl]phenyl]methyl]-5-nitropyridin-4-amine?
The InChIKey is UPOFGVWDUDTNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N5O2/c1-25-9-14(17(19,20)21)24-16(25)11-4-2-10(3-5-11)7-22-12-6-15(18)23-8-13(12)26(27)28/h2-6,8,14H,7,9H2,1H3,(H,22,23).
What are the key properties of 2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)-4,5-dihydroimidazol-2-yl]phenyl]methyl]-5-nitropyridin-4-amine?
2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)-4,5-dihydroimidazol-2-yl]phenyl]methyl]-5-nitropyridin-4-amine has a molecular weight of 413.79 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)-4,5-dihydroimidazol-2-yl]phenyl]methyl]-5-nitropyridin-4-amine is sourced from PubChem (CID 170707636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).