3-tert-butyl-N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-1,2-oxazole-5-carboxamide

C20H25ClFN3O5 — CID 155264678

IUPAC3-tert-butyl-N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-1,2-oxazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NCC[C@H](O)CNC(=O)COc2ccc(Cl)c(F)c2)on1
InChIInChI=1S/C20H25ClFN3O5/c1-20(2,3)17-9-16(30-25-17)19(28)23-7-6-12(26)10-24-18(27)11-29-13-4-5-14(21)15(22)8-13/h4-5,8-9,12,26H,6-7,10-11H2,1-3H3,(H,23,28)(H,24,27)/t12-/m0/s1
InChIKeyUVZPQKWFAZCVNM-LBPRGKRZSA-N
MW441.89 g/mol
LogP2.44
Rot. Bonds9

About 3-tert-butyl-N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-1,2-oxazole-5-carboxamide

3-tert-butyl-N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-1,2-oxazole-5-carboxamide (PubChem CID 155264678) has the molecular formula C20H25ClFN3O5 and a molecular weight of 441.89 g/mol. Its IUPAC name is 3-tert-butyl-N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-1,2-oxazole-5-carboxamide
PubChem CID155264678
Molecular FormulaC20H25ClFN3O5
Molecular Weight441.89 g/mol
Exact Mass441.15
IUPAC Name3-tert-butyl-N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-1,2-oxazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NCC[C@H](O)CNC(=O)COc2ccc(Cl)c(F)c2)on1
InChIInChI=1S/C20H25ClFN3O5/c1-20(2,3)17-9-16(30-25-17)19(28)23-7-6-12(26)10-24-18(27)11-29-13-4-5-14(21)15(22)8-13/h4-5,8-9,12,26H,6-7,10-11H2,1-3H3,(H,23,28)(H,24,27)/t12-/m0/s1
InChIKeyUVZPQKWFAZCVNM-LBPRGKRZSA-N
XLogP2.44
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-tert-butyl-N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-1,2-oxazole-5-carboxamide with MolForge

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Related Compounds

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-3-ethyl-1,2-oxazole-5-carboxamide
CID 155264683
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 155265110
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-3-(difluoromethyl)-1,2-oxazole-5-carboxamide
CID 155264893
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-fluorobutyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 155264479
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-5-(hydroxymethyl)pyridine-2-carboxamide
CID 155264762
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 138632728
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-5-(trifluoromethyl)furan-3-carboxamide
CID 155265120
2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide
CID 155303042
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-[4-(difluoromethyl)phenoxy]acetamide
CID 138632447
2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 155302933
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-3-methylphenoxy)-2-methylpropanamide
CID 138632359
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-4-morpholin-4-ylpyridine-2-carboxamide
CID 155264948

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-1,2-oxazole-5-carboxamide (CID 155264678) is 3-tert-butyl-N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-1,2-oxazole-5-carboxamide is CC(C)(C)c1cc(C(=O)NCC[C@H](O)CNC(=O)COc2ccc(Cl)c(F)c2)on1.
What is the InChIKey of 3-tert-butyl-N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-1,2-oxazole-5-carboxamide?
The InChIKey is UVZPQKWFAZCVNM-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H25ClFN3O5/c1-20(2,3)17-9-16(30-25-17)19(28)23-7-6-12(26)10-24-18(27)11-29-13-4-5-14(21)15(22)8-13/h4-5,8-9,12,26H,6-7,10-11H2,1-3H3,(H,23,28)(H,24,27)/t12-/m0/s1.
What are the key properties of 3-tert-butyl-N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-1,2-oxazole-5-carboxamide?
3-tert-butyl-N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-1,2-oxazole-5-carboxamide has a molecular weight of 441.89 g/mol, XLogP of 2.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 155264678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).