tert-butyl 3-[[3-chloro-5-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoate

C29H30ClFN4O4 — CID 67135479

IUPACtert-butyl 3-[[3-chloro-5-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoate
SMILESCOCc1cc(-c2nc(-c3cnc(NCCC(=O)OC(C)(C)C)c(Cl)c3)no2)ccc1-c1cccc(F)c1C
InChIInChI=1S/C29H30ClFN4O4/c1-17-21(7-6-8-24(17)31)22-10-9-18(13-20(22)16-37-5)28-34-26(35-39-28)19-14-23(30)27(33-15-19)32-12-11-25(36)38-29(2,3)4/h6-10,13-15H,11-12,16H2,1-5H3,(H,32,33)
InChIKeyJVNKMOYLNFELNV-UHFFFAOYSA-N
MW553.03 g/mol
LogP6.86
Rot. Bonds9

About tert-butyl 3-[[3-chloro-5-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoate

tert-butyl 3-[[3-chloro-5-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoate (PubChem CID 67135479) has the molecular formula C29H30ClFN4O4 and a molecular weight of 553.03 g/mol. Its IUPAC name is tert-butyl 3-[[3-chloro-5-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-chloro-5-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoate
PubChem CID67135479
Molecular FormulaC29H30ClFN4O4
Molecular Weight553.03 g/mol
Exact Mass552.19
IUPAC Nametert-butyl 3-[[3-chloro-5-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoate
SMILESCOCc1cc(-c2nc(-c3cnc(NCCC(=O)OC(C)(C)C)c(Cl)c3)no2)ccc1-c1cccc(F)c1C
InChIInChI=1S/C29H30ClFN4O4/c1-17-21(7-6-8-24(17)31)22-10-9-18(13-20(22)16-37-5)28-34-26(35-39-28)19-14-23(30)27(33-15-19)32-12-11-25(36)38-29(2,3)4/h6-10,13-15H,11-12,16H2,1-5H3,(H,32,33)
InChIKeyJVNKMOYLNFELNV-UHFFFAOYSA-N
XLogP6.86
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.03
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 2-[[3-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
CID 66678283
tert-butyl 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]butanoate
CID 58554108
3-[3-chloro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propan-1-ol
CID 58554158
2-[[4-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 58066344
tert-butyl 3-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate
CID 66677970
cis-(1R,2S)-2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid
CID 58554090
5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methylpyridin-2-amine
CID 46908340
4-[3-chloro-5-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]butanoic acid
CID 58554087
methyl 2-chloro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 66678050
3-(6-chloro-3-pyridinyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole
CID 46909302
tert-butyl 2-[[3-[5-[4-(3,4-difluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
CID 142711040
2-[[5-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylamino]acetic acid
CID 46908436

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-chloro-5-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[3-chloro-5-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoate (CID 67135479) is tert-butyl 3-[[3-chloro-5-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[3-chloro-5-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[3-chloro-5-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoate is COCc1cc(-c2nc(-c3cnc(NCCC(=O)OC(C)(C)C)c(Cl)c3)no2)ccc1-c1cccc(F)c1C.
What is the InChIKey of tert-butyl 3-[[3-chloro-5-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoate?
The InChIKey is JVNKMOYLNFELNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O4/c1-17-21(7-6-8-24(17)31)22-10-9-18(13-20(22)16-37-5)28-34-26(35-39-28)19-14-23(30)27(33-15-19)32-12-11-25(36)38-29(2,3)4/h6-10,13-15H,11-12,16H2,1-5H3,(H,32,33).
What are the key properties of tert-butyl 3-[[3-chloro-5-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoate?
tert-butyl 3-[[3-chloro-5-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoate has a molecular weight of 553.03 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-chloro-5-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoate is sourced from PubChem (CID 67135479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).