tert-butyl 3-[4-[(5S)-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidine-1-carboxylate

C25H22Cl2F6N2O4 — CID 71680482

IUPACtert-butyl 3-[4-[(5S)-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(c2ccc(C3=NO[C@@](c4cc(Cl)c(Cl)c(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C25H22Cl2F6N2O4/c1-21(2,3)38-20(36)35-11-22(37,12-35)14-6-4-13(5-7-14)18-10-23(39-34-18,25(31,32)33)15-8-16(24(28,29)30)19(27)17(26)9-15/h4-9,37H,10-12H2,1-3H3/t23-/m0/s1
InChIKeyBLNQTYRBFKDNGJ-QHCPKHFHSA-N
MW599.36 g/mol
LogP7.03
Rot. Bonds3

About tert-butyl 3-[4-[(5S)-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidine-1-carboxylate

tert-butyl 3-[4-[(5S)-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidine-1-carboxylate (PubChem CID 71680482) has the molecular formula C25H22Cl2F6N2O4 and a molecular weight of 599.36 g/mol. Its IUPAC name is tert-butyl 3-[4-[(5S)-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(5S)-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidine-1-carboxylate
PubChem CID71680482
Molecular FormulaC25H22Cl2F6N2O4
Molecular Weight599.36 g/mol
Exact Mass598.09
IUPAC Nametert-butyl 3-[4-[(5S)-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(c2ccc(C3=NO[C@@](c4cc(Cl)c(Cl)c(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C25H22Cl2F6N2O4/c1-21(2,3)38-20(36)35-11-22(37,12-35)14-6-4-13(5-7-14)18-10-23(39-34-18,25(31,32)33)15-8-16(24(28,29)30)19(27)17(26)9-15/h4-9,37H,10-12H2,1-3H3/t23-/m0/s1
InChIKeyBLNQTYRBFKDNGJ-QHCPKHFHSA-N
XLogP7.03
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.36
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[4-[(5S)-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(5S)-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[(5S)-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidine-1-carboxylate (CID 71680482) is tert-butyl 3-[4-[(5S)-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[(5S)-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[(5S)-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)(c2ccc(C3=NO[C@@](c4cc(Cl)c(Cl)c(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-[(5S)-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidine-1-carboxylate?
The InChIKey is BLNQTYRBFKDNGJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22Cl2F6N2O4/c1-21(2,3)38-20(36)35-11-22(37,12-35)14-6-4-13(5-7-14)18-10-23(39-34-18,25(31,32)33)15-8-16(24(28,29)30)19(27)17(26)9-15/h4-9,37H,10-12H2,1-3H3/t23-/m0/s1.
What are the key properties of tert-butyl 3-[4-[(5S)-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidine-1-carboxylate?
tert-butyl 3-[4-[(5S)-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidine-1-carboxylate has a molecular weight of 599.36 g/mol, XLogP of 7.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[(5S)-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 71680482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).