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

C21H19ClF3NO3 — CID 68576767

IUPACmethyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CC(CO)=C(c2ccc(C(F)(F)F)c(Cl)c2)CC1c1ccccc1
InChIInChI=1S/C21H19ClF3NO3/c1-29-20(28)26-11-15(12-27)16(10-19(26)13-5-3-2-4-6-13)14-7-8-17(18(22)9-14)21(23,24)25/h2-9,19,27H,10-12H2,1H3
InChIKeyIDEXGZJJXUMNNQ-UHFFFAOYSA-N
MW425.83 g/mol
LogP5.32
Rot. Bonds3

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

methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 68576767) has the molecular formula C21H19ClF3NO3 and a molecular weight of 425.83 g/mol. Its IUPAC name is methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID68576767
Molecular FormulaC21H19ClF3NO3
Molecular Weight425.83 g/mol
Exact Mass425.10
IUPAC Namemethyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CC(CO)=C(c2ccc(C(F)(F)F)c(Cl)c2)CC1c1ccccc1
InChIInChI=1S/C21H19ClF3NO3/c1-29-20(28)26-11-15(12-27)16(10-19(26)13-5-3-2-4-6-13)14-7-8-17(18(22)9-14)21(23,24)25/h2-9,19,27H,10-12H2,1H3
InChIKeyIDEXGZJJXUMNNQ-UHFFFAOYSA-N
XLogP5.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.83
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

phenylmethyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-1(2H)-pyridinecarboxylate
CID 59256036
[1-[[2-Chloro-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-methylcarbamic acid
CID 68705545
Benzyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 172393349
benzyl (2R,4S)-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 172393367
tert-butyl (2R,4S)-2-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 176310641
tert-butyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 46856195
tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(4-hydroxybutyl)carbamate
CID 171066062
tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-(hydroxymethyl)cyclobutyl]carbamate
CID 171066087
tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 171066128

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 68576767) is methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)N1CC(CO)=C(c2ccc(C(F)(F)F)c(Cl)c2)CC1c1ccccc1.
What is the InChIKey of methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is IDEXGZJJXUMNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3NO3/c1-29-20(28)26-11-15(12-27)16(10-19(26)13-5-3-2-4-6-13)14-7-8-17(18(22)9-14)21(23,24)25/h2-9,19,27H,10-12H2,1H3.
What are the key properties of methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate?
methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 425.83 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 68576767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).