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

C21H19ClF3NO3 — CID 59256036

IUPACbenzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2ccc(C(F)(F)F)c(Cl)c2)=C(CO)C1
InChIInChI=1S/C21H19ClF3NO3/c22-19-10-15(6-7-18(19)21(23,24)25)17-8-9-26(11-16(17)12-27)20(28)29-13-14-4-2-1-3-5-14/h1-7,10,27H,8-9,11-13H2
InChIKeyJGNPOOLBCOOOPU-UHFFFAOYSA-N
MW425.83 g/mol
LogP5.15
Rot. Bonds4

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

benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59256036) has the molecular formula C21H19ClF3NO3 and a molecular weight of 425.83 g/mol. Its IUPAC name is benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID59256036
Molecular FormulaC21H19ClF3NO3
Molecular Weight425.83 g/mol
Exact Mass425.10
IUPAC Namebenzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2ccc(C(F)(F)F)c(Cl)c2)=C(CO)C1
InChIInChI=1S/C21H19ClF3NO3/c22-19-10-15(6-7-18(19)21(23,24)25)17-8-9-26(11-16(17)12-27)20(28)29-13-14-4-2-1-3-5-14/h1-7,10,27H,8-9,11-13H2
InChIKeyJGNPOOLBCOOOPU-UHFFFAOYSA-N
XLogP5.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.83
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl 4-(2-chlorophenyl)-4-fluoropiperidine-1-carboxylate
CID 23157020
3-[(2-Chloro-6-fluorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 58109121
3-[(2,5-Dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 58109317
benzyl (1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59187091
benzyl (6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256009
3-methyl 1-(phenylmethyl) 4-[3-chloro-4-(trifluoromethyl)phenyl]-5,6-dihydro-1,3(2H)-pyridinedicarboxylate
CID 59256027
[3-Chloro-4-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate
CID 66720551
3-[2-Chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid
CID 66724133
methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68576767
phenyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68576768
Benzyl 4-(3-chloro-4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 68621130
1-[4-(Trifluoromethyl)phenyl]ethyl 3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidine-1-carboxylate
CID 69323241

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59256036) is benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(c2ccc(C(F)(F)F)c(Cl)c2)=C(CO)C1.
What is the InChIKey of benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is JGNPOOLBCOOOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3NO3/c22-19-10-15(6-7-18(19)21(23,24)25)17-8-9-26(11-16(17)12-27)20(28)29-13-14-4-2-1-3-5-14/h1-7,10,27H,8-9,11-13H2.
What are the key properties of benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 425.83 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59256036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).