2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide

C21H15F8N3O4S — CID 88951181

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide
SMILESC[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cc(F)c(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H15F8N3O4S/c1-9(10-5-14(22)17(15(23)6-10)32-37(2,34)35)30-18(33)16-8-36-19(31-16)11-3-12(20(24,25)26)7-13(4-11)21(27,28)29/h3-9,32H,1-2H3,(H,30,33)/t9-/m1/s1
InChIKeyNNDAPOGLQDQALA-SECBINFHSA-N
MW557.42 g/mol
LogP5.52
Rot. Bonds6

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 88951181) has the molecular formula C21H15F8N3O4S and a molecular weight of 557.42 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide
PubChem CID88951181
Molecular FormulaC21H15F8N3O4S
Molecular Weight557.42 g/mol
Exact Mass557.07
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide
SMILESC[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cc(F)c(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H15F8N3O4S/c1-9(10-5-14(22)17(15(23)6-10)32-37(2,34)35)30-18(33)16-8-36-19(31-16)11-3-12(20(24,25)26)7-13(4-11)21(27,28)29/h3-9,32H,1-2H3,(H,30,33)/t9-/m1/s1
InChIKeyNNDAPOGLQDQALA-SECBINFHSA-N
XLogP5.52
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.42
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide (CID 88951181) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide is C[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cc(F)c(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is NNDAPOGLQDQALA-SECBINFHSA-N. The full InChI is InChI=1S/C21H15F8N3O4S/c1-9(10-5-14(22)17(15(23)6-10)32-37(2,34)35)30-18(33)16-8-36-19(31-16)11-3-12(20(24,25)26)7-13(4-11)21(27,28)29/h3-9,32H,1-2H3,(H,30,33)/t9-/m1/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 557.42 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 88951181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).