tert-butyl (3R)-3-[3-(4-chlorophenyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate

C25H24ClF2NO2 — CID 158805263

IUPACtert-butyl (3R)-3-[3-(4-chlorophenyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClF2NO2/c1-25(2,3)31-23(30)14-18(11-16-12-20(27)15-21(28)13-16)24-22(5-4-10-29-24)17-6-8-19(26)9-7-17/h4-10,12-13,15,18H,11,14H2,1-3H3/t18-/m1/s1
InChIKeyQSCVIERMUOWOBT-GOSISDBHSA-N
MW443.92 g/mol
LogP6.74
Rot. Bonds6

About tert-butyl (3R)-3-[3-(4-chlorophenyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate

tert-butyl (3R)-3-[3-(4-chlorophenyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate (PubChem CID 158805263) has the molecular formula C25H24ClF2NO2 and a molecular weight of 443.92 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-(4-chlorophenyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-(4-chlorophenyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate
PubChem CID158805263
Molecular FormulaC25H24ClF2NO2
Molecular Weight443.92 g/mol
Exact Mass443.15
IUPAC Nametert-butyl (3R)-3-[3-(4-chlorophenyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClF2NO2/c1-25(2,3)31-23(30)14-18(11-16-12-20(27)15-21(28)13-16)24-22(5-4-10-29-24)17-6-8-19(26)9-7-17/h4-10,12-13,15,18H,11,14H2,1-3H3/t18-/m1/s1
InChIKeyQSCVIERMUOWOBT-GOSISDBHSA-N
XLogP6.74
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.92
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroindol-4-yl)-2-pyridinyl]butanoate
CID 159831633
tert-butyl (3R)-3-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate
CID 158054159
N-[1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]formamide
CID 144505155
tert-butyl 2-bromoacetate;2-chloro-1H-pyridin-4-one;2-[(2-chloro-4-pyridinyl)oxy]acetic acid;5-[2-[(2R)-5-[(2-chloro-4-pyridinyl)oxy]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 159658333
tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate
CID 157450073
[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid
CID 158221967
(3S)-3-[3-(4-ethoxyphenyl)-2-pyridinyl]-4-(3-fluorophenyl)butanamide
CID 166571897
5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 157282155
tert-butyl N-[(1S)-1-[3-(3-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 71204533
tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]carbamate
CID 71185134
5-[2-[(1S)-1-(tert-butylsulfinylamino)-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 134345008
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
CID 157439157

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-(4-chlorophenyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate?
The IUPAC name of tert-butyl (3R)-3-[3-(4-chlorophenyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate (CID 158805263) is tert-butyl (3R)-3-[3-(4-chlorophenyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate.
What is the SMILES notation for tert-butyl (3R)-3-[3-(4-chlorophenyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate?
The canonical SMILES for tert-butyl (3R)-3-[3-(4-chlorophenyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate is CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (3R)-3-[3-(4-chlorophenyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate?
The InChIKey is QSCVIERMUOWOBT-GOSISDBHSA-N. The full InChI is InChI=1S/C25H24ClF2NO2/c1-25(2,3)31-23(30)14-18(11-16-12-20(27)15-21(28)13-16)24-22(5-4-10-29-24)17-6-8-19(26)9-7-17/h4-10,12-13,15,18H,11,14H2,1-3H3/t18-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-(4-chlorophenyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate?
tert-butyl (3R)-3-[3-(4-chlorophenyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate has a molecular weight of 443.92 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-(4-chlorophenyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate is sourced from PubChem (CID 158805263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).