N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide

C19H12F8N2O2 — CID 90513742

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CN(C(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C19H12F8N2O2/c20-14-2-1-9(3-15(14)21)17(31)29-7-10(8-29)16(30)28-13-5-11(18(22,23)24)4-12(6-13)19(25,26)27/h1-6,10H,7-8H2,(H,28,30)
InChIKeyUEDXANPJYFRWKH-UHFFFAOYSA-N
MW452.30 g/mol
LogP4.71
Rot. Bonds3

About N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide (PubChem CID 90513742) has the molecular formula C19H12F8N2O2 and a molecular weight of 452.30 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide
PubChem CID90513742
Molecular FormulaC19H12F8N2O2
Molecular Weight452.30 g/mol
Exact Mass452.08
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CN(C(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C19H12F8N2O2/c20-14-2-1-9(3-15(14)21)17(31)29-7-10(8-29)16(30)28-13-5-11(18(22,23)24)4-12(6-13)19(25,26)27/h1-6,10H,7-8H2,(H,28,30)
InChIKeyUEDXANPJYFRWKH-UHFFFAOYSA-N
XLogP4.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide (CID 90513742) is N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CN(C(=O)c2ccc(F)c(F)c2)C1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide?
The InChIKey is UEDXANPJYFRWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F8N2O2/c20-14-2-1-9(3-15(14)21)17(31)29-7-10(8-29)16(30)28-13-5-11(18(22,23)24)4-12(6-13)19(25,26)27/h1-6,10H,7-8H2,(H,28,30).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide has a molecular weight of 452.30 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide is sourced from PubChem (CID 90513742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).