methyl 4-(2-amino-5-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C20H18ClF3N2O2 — CID 143536064

IUPACmethyl 4-(2-amino-5-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CCC(c2cc(Cl)ccc2N)=CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18ClF3N2O2/c1-28-19(27)26-8-7-12(16-11-15(21)5-6-17(16)25)10-18(26)13-3-2-4-14(9-13)20(22,23)24/h2-6,9-11,18H,7-8,25H2,1H3
InChIKeyAIGDGULSKSFPEF-UHFFFAOYSA-N
MW410.82 g/mol
LogP5.54
Rot. Bonds2

About methyl 4-(2-amino-5-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

methyl 4-(2-amino-5-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 143536064) has the molecular formula C20H18ClF3N2O2 and a molecular weight of 410.82 g/mol. Its IUPAC name is methyl 4-(2-amino-5-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-amino-5-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID143536064
Molecular FormulaC20H18ClF3N2O2
Molecular Weight410.82 g/mol
Exact Mass410.10
IUPAC Namemethyl 4-(2-amino-5-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CCC(c2cc(Cl)ccc2N)=CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18ClF3N2O2/c1-28-19(27)26-8-7-12(16-11-15(21)5-6-17(16)25)10-18(26)13-3-2-4-14(9-13)20(22,23)24/h2-6,9-11,18H,7-8,25H2,1H3
InChIKeyAIGDGULSKSFPEF-UHFFFAOYSA-N
XLogP5.54
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.82
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-amino-5-chlorophenyl)-6-(2-phenylpropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 143312889
1-[4-(2,5-difluorophenyl)-6-phenyl-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 10403280
4-(2-amino-5-chlorophenyl)-6-(3-formylphenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-ethyl-4-methylpiperazine;methoxyethane
CID 143535874
N-(2-amino-5-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 119421188
methyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 134162390
(2,4-dichlorophenyl)-[(2R)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone
CID 7231458
(2S)-2-amino-1-[(2S)-4-(5-chloro-2-fluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one
CID 59656623
(3-chlorophenyl)-[(2S)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone
CID 7249265
[2-amino-5-(trifluoromethyl)phenyl]-[5-chloro-2-(methoxymethyl)phenyl]methanone
CID 101243523
(Z)-3-(2-amino-5-chlorophenyl)-3-[methoxy-[3-(trifluoromethyl)phenyl]phosphanyl]prop-2-enamide
CID 143230571
(1S)-6,7-dimethoxy-N-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92772837
tert-butyl (3S,4R)-3-amino-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872224

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-5-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 4-(2-amino-5-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 143536064) is methyl 4-(2-amino-5-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 4-(2-amino-5-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 4-(2-amino-5-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)N1CCC(c2cc(Cl)ccc2N)=CC1c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 4-(2-amino-5-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is AIGDGULSKSFPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O2/c1-28-19(27)26-8-7-12(16-11-15(21)5-6-17(16)25)10-18(26)13-3-2-4-14(9-13)20(22,23)24/h2-6,9-11,18H,7-8,25H2,1H3.
What are the key properties of methyl 4-(2-amino-5-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
methyl 4-(2-amino-5-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 410.82 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-5-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 143536064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).