tert-butyl N-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate

C26H22Cl3F4N3O5 — CID 126721141

IUPACtert-butyl N-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate
SMILESCc1cc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)N(C(=O)OC(C)(C)C)C1CC(Cl)=NO1
InChIInChI=1S/C26H22Cl3F4N3O5/c1-12-7-13(18-11-25(41-34-18,26(31,32)33)14-8-16(27)21(30)17(28)9-14)5-6-15(12)22(37)36(20-10-19(29)35-40-20)23(38)39-24(2,3)4/h5-9,20H,10-11H2,1-4H3/t20?,25-/m0/s1
InChIKeyUAZCCFKTAXSOSG-KUXBLMNESA-N
MW638.83 g/mol
LogP7.70
Rot. Bonds4

About tert-butyl N-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate

tert-butyl N-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate (PubChem CID 126721141) has the molecular formula C26H22Cl3F4N3O5 and a molecular weight of 638.83 g/mol. Its IUPAC name is tert-butyl N-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate
PubChem CID126721141
Molecular FormulaC26H22Cl3F4N3O5
Molecular Weight638.83 g/mol
Exact Mass637.06
IUPAC Nametert-butyl N-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate
SMILESCc1cc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)N(C(=O)OC(C)(C)C)C1CC(Cl)=NO1
InChIInChI=1S/C26H22Cl3F4N3O5/c1-12-7-13(18-11-25(41-34-18,26(31,32)33)14-8-16(27)21(30)17(28)9-14)5-6-15(12)22(37)36(20-10-19(29)35-40-20)23(38)39-24(2,3)4/h5-9,20H,10-11H2,1-4H3/t20?,25-/m0/s1
InChIKeyUAZCCFKTAXSOSG-KUXBLMNESA-N
XLogP7.70
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.83
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl N-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate?
The IUPAC name of tert-butyl N-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate (CID 126721141) is tert-butyl N-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate?
The canonical SMILES for tert-butyl N-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate is Cc1cc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)N(C(=O)OC(C)(C)C)C1CC(Cl)=NO1.
What is the InChIKey of tert-butyl N-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate?
The InChIKey is UAZCCFKTAXSOSG-KUXBLMNESA-N. The full InChI is InChI=1S/C26H22Cl3F4N3O5/c1-12-7-13(18-11-25(41-34-18,26(31,32)33)14-8-16(27)21(30)17(28)9-14)5-6-15(12)22(37)36(20-10-19(29)35-40-20)23(38)39-24(2,3)4/h5-9,20H,10-11H2,1-4H3/t20?,25-/m0/s1.
What are the key properties of tert-butyl N-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate?
tert-butyl N-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate has a molecular weight of 638.83 g/mol, XLogP of 7.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate is sourced from PubChem (CID 126721141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).