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

C21H19ClF3NO3 — CID 68576768

IUPACphenyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CC(c2ccc(C(F)(F)F)c(Cl)c2)=C(CO)CN1C(=O)Oc1ccccc1
InChIInChI=1S/C21H19ClF3NO3/c1-13-9-17(14-7-8-18(19(22)10-14)21(23,24)25)15(12-27)11-26(13)20(28)29-16-5-3-2-4-6-16/h2-8,10,13,27H,9,11-12H2,1H3
InChIKeyKQFJVRFIAODRAL-UHFFFAOYSA-N
MW425.83 g/mol
LogP5.40
Rot. Bonds3

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

phenyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 68576768) has the molecular formula C21H19ClF3NO3 and a molecular weight of 425.83 g/mol. Its IUPAC name is phenyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID68576768
Molecular FormulaC21H19ClF3NO3
Molecular Weight425.83 g/mol
Exact Mass425.10
IUPAC Namephenyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CC(c2ccc(C(F)(F)F)c(Cl)c2)=C(CO)CN1C(=O)Oc1ccccc1
InChIInChI=1S/C21H19ClF3NO3/c1-13-9-17(14-7-8-18(19(22)10-14)21(23,24)25)15(12-27)11-26(13)20(28)29-16-5-3-2-4-6-16/h2-8,10,13,27H,9,11-12H2,1H3
InChIKeyKQFJVRFIAODRAL-UHFFFAOYSA-N
XLogP5.40
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 ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

phenylmethyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-1(2H)-pyridinecarboxylate
CID 59256036
Ethyl 4-[3-(3-chlorophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate
CID 89480843
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
benzyl (2R,4S)-2-[2-chloro-4-(trifluoromethoxy)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 177783230
phenyl N-[3-(4-chlorophenyl)-3-hydroxypropyl]-N-methylcarbamate
CID 69198446

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of phenyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 68576768) is phenyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for phenyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for phenyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC1CC(c2ccc(C(F)(F)F)c(Cl)c2)=C(CO)CN1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KQFJVRFIAODRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3NO3/c1-13-9-17(14-7-8-18(19(22)10-14)21(23,24)25)15(12-27)11-26(13)20(28)29-16-5-3-2-4-6-16/h2-8,10,13,27H,9,11-12H2,1H3.
What are the key properties of phenyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
phenyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 425.83 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 68576768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).