tert-butyl 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate

C24H20ClF4NO2 — CID 70304347

IUPACtert-butyl 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(F)c(-c2cccc(C(F)(F)F)c2)nc1Cc1ccccc1Cl
InChIInChI=1S/C24H20ClF4NO2/c1-23(2,3)32-22(31)17-13-19(26)21(15-8-6-9-16(11-15)24(27,28)29)30-20(17)12-14-7-4-5-10-18(14)25/h4-11,13H,12H2,1-3H3
InChIKeyFHHHSIMPODWTEH-UHFFFAOYSA-N
MW465.87 g/mol
LogP7.11
Rot. Bonds4

About tert-butyl 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate

tert-butyl 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate (PubChem CID 70304347) has the molecular formula C24H20ClF4NO2 and a molecular weight of 465.87 g/mol. Its IUPAC name is tert-butyl 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
PubChem CID70304347
Molecular FormulaC24H20ClF4NO2
Molecular Weight465.87 g/mol
Exact Mass465.11
IUPAC Nametert-butyl 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(F)c(-c2cccc(C(F)(F)F)c2)nc1Cc1ccccc1Cl
InChIInChI=1S/C24H20ClF4NO2/c1-23(2,3)32-22(31)17-13-19(26)21(15-8-6-9-16(11-15)24(27,28)29)30-20(17)12-14-7-4-5-10-18(14)25/h4-11,13H,12H2,1-3H3
InChIKeyFHHHSIMPODWTEH-UHFFFAOYSA-N
XLogP7.11
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.87
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-difluoro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid
CID 133089566
methyl 5-chloro-6-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134635513
tert-butyl 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate
CID 155952572
methyl 7-chloro-3-methyl-6-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67384097
ethyl 3-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate
CID 23465079
2,3,5-trifluoro-6-[3-(trifluoromethyl)phenyl]pyridine
CID 118803789
methyl 5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 131871458
4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid
CID 118812821
2-[3,5-dichloro-2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
CID 134623609
methyl 7-chloro-6-fluoro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67383576
2-chloro-N-[[6-methyl-5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]benzamide
CID 13341094
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate (CID 70304347) is tert-butyl 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate is CC(C)(C)OC(=O)c1cc(F)c(-c2cccc(C(F)(F)F)c2)nc1Cc1ccccc1Cl.
What is the InChIKey of tert-butyl 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The InChIKey is FHHHSIMPODWTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF4NO2/c1-23(2,3)32-22(31)17-13-19(26)21(15-8-6-9-16(11-15)24(27,28)29)30-20(17)12-14-7-4-5-10-18(14)25/h4-11,13H,12H2,1-3H3.
What are the key properties of tert-butyl 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
tert-butyl 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate has a molecular weight of 465.87 g/mol, XLogP of 7.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 70304347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).