3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-cyclopropyl-3-fluoroazetidine-1-carboxamide

C24H19ClF7N3O2 — CID 56651990

IUPAC3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-cyclopropyl-3-fluoroazetidine-1-carboxamide
SMILESO=C(NC1CC1)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)cc(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C24H19ClF7N3O2/c25-17-8-15(7-16(9-17)23(27,28)29)22(24(30,31)32)10-19(34-37-22)13-1-3-14(4-2-13)21(26)11-35(12-21)20(36)33-18-5-6-18/h1-4,7-9,18H,5-6,10-12H2,(H,33,36)
InChIKeyNLFNTKSZVDEWAP-UHFFFAOYSA-N
MW549.87 g/mol
LogP6.29
Rot. Bonds4

About 3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-cyclopropyl-3-fluoroazetidine-1-carboxamide

3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-cyclopropyl-3-fluoroazetidine-1-carboxamide (PubChem CID 56651990) has the molecular formula C24H19ClF7N3O2 and a molecular weight of 549.87 g/mol. Its IUPAC name is 3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-cyclopropyl-3-fluoroazetidine-1-carboxamide.

Molecular Properties

Compound Name3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-cyclopropyl-3-fluoroazetidine-1-carboxamide
PubChem CID56651990
Molecular FormulaC24H19ClF7N3O2
Molecular Weight549.87 g/mol
Exact Mass549.11
IUPAC Name3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-cyclopropyl-3-fluoroazetidine-1-carboxamide
SMILESO=C(NC1CC1)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)cc(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C24H19ClF7N3O2/c25-17-8-15(7-16(9-17)23(27,28)29)22(24(30,31)32)10-19(34-37-22)13-1-3-14(4-2-13)21(26)11-35(12-21)20(36)33-18-5-6-18/h1-4,7-9,18H,5-6,10-12H2,(H,33,36)
InChIKeyNLFNTKSZVDEWAP-UHFFFAOYSA-N
XLogP6.29
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.87
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-cyclopropyl-3-fluoroazetidine-1-carboxamide?
The IUPAC name of 3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-cyclopropyl-3-fluoroazetidine-1-carboxamide (CID 56651990) is 3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-cyclopropyl-3-fluoroazetidine-1-carboxamide.
What is the SMILES notation for 3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-cyclopropyl-3-fluoroazetidine-1-carboxamide?
The canonical SMILES for 3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-cyclopropyl-3-fluoroazetidine-1-carboxamide is O=C(NC1CC1)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)cc(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1.
What is the InChIKey of 3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-cyclopropyl-3-fluoroazetidine-1-carboxamide?
The InChIKey is NLFNTKSZVDEWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF7N3O2/c25-17-8-15(7-16(9-17)23(27,28)29)22(24(30,31)32)10-19(34-37-22)13-1-3-14(4-2-13)21(26)11-35(12-21)20(36)33-18-5-6-18/h1-4,7-9,18H,5-6,10-12H2,(H,33,36).
What are the key properties of 3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-cyclopropyl-3-fluoroazetidine-1-carboxamide?
3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-cyclopropyl-3-fluoroazetidine-1-carboxamide has a molecular weight of 549.87 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-cyclopropyl-3-fluoroazetidine-1-carboxamide is sourced from PubChem (CID 56651990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).