2-chloro-N-[2-(4,4-difluoroazepan-1-yl)-2-(1,3-oxazol-5-yl)ethyl]-6-fluorobenzamide

C18H19ClF3N3O2 — CID 134404905

IUPAC2-chloro-N-[2-(4,4-difluoroazepan-1-yl)-2-(1,3-oxazol-5-yl)ethyl]-6-fluorobenzamide
SMILESO=C(NCC(c1cnco1)N1CCCC(F)(F)CC1)c1c(F)cccc1Cl
InChIInChI=1S/C18H19ClF3N3O2/c19-12-3-1-4-13(20)16(12)17(26)24-9-14(15-10-23-11-27-15)25-7-2-5-18(21,22)6-8-25/h1,3-4,10-11,14H,2,5-9H2,(H,24,26)
InChIKeyXXJOSBVCEUCABF-UHFFFAOYSA-N
MW401.82 g/mol
LogP4.06
Rot. Bonds5

About 2-chloro-N-[2-(4,4-difluoroazepan-1-yl)-2-(1,3-oxazol-5-yl)ethyl]-6-fluorobenzamide

2-chloro-N-[2-(4,4-difluoroazepan-1-yl)-2-(1,3-oxazol-5-yl)ethyl]-6-fluorobenzamide (PubChem CID 134404905) has the molecular formula C18H19ClF3N3O2 and a molecular weight of 401.82 g/mol. Its IUPAC name is 2-chloro-N-[2-(4,4-difluoroazepan-1-yl)-2-(1,3-oxazol-5-yl)ethyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4,4-difluoroazepan-1-yl)-2-(1,3-oxazol-5-yl)ethyl]-6-fluorobenzamide
PubChem CID134404905
Molecular FormulaC18H19ClF3N3O2
Molecular Weight401.82 g/mol
Exact Mass401.11
IUPAC Name2-chloro-N-[2-(4,4-difluoroazepan-1-yl)-2-(1,3-oxazol-5-yl)ethyl]-6-fluorobenzamide
SMILESO=C(NCC(c1cnco1)N1CCCC(F)(F)CC1)c1c(F)cccc1Cl
InChIInChI=1S/C18H19ClF3N3O2/c19-12-3-1-4-13(20)16(12)17(26)24-9-14(15-10-23-11-27-15)25-7-2-5-18(21,22)6-8-25/h1,3-4,10-11,14H,2,5-9H2,(H,24,26)
InChIKeyXXJOSBVCEUCABF-UHFFFAOYSA-N
XLogP4.06
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.82
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4,4-difluoroazepan-1-yl)-2-(1,3-oxazol-5-yl)ethyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[2-(4,4-difluoroazepan-1-yl)-2-(1,3-oxazol-5-yl)ethyl]-6-fluorobenzamide (CID 134404905) is 2-chloro-N-[2-(4,4-difluoroazepan-1-yl)-2-(1,3-oxazol-5-yl)ethyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(4,4-difluoroazepan-1-yl)-2-(1,3-oxazol-5-yl)ethyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-(4,4-difluoroazepan-1-yl)-2-(1,3-oxazol-5-yl)ethyl]-6-fluorobenzamide is O=C(NCC(c1cnco1)N1CCCC(F)(F)CC1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-N-[2-(4,4-difluoroazepan-1-yl)-2-(1,3-oxazol-5-yl)ethyl]-6-fluorobenzamide?
The InChIKey is XXJOSBVCEUCABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3O2/c19-12-3-1-4-13(20)16(12)17(26)24-9-14(15-10-23-11-27-15)25-7-2-5-18(21,22)6-8-25/h1,3-4,10-11,14H,2,5-9H2,(H,24,26).
What are the key properties of 2-chloro-N-[2-(4,4-difluoroazepan-1-yl)-2-(1,3-oxazol-5-yl)ethyl]-6-fluorobenzamide?
2-chloro-N-[2-(4,4-difluoroazepan-1-yl)-2-(1,3-oxazol-5-yl)ethyl]-6-fluorobenzamide has a molecular weight of 401.82 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4,4-difluoroazepan-1-yl)-2-(1,3-oxazol-5-yl)ethyl]-6-fluorobenzamide is sourced from PubChem (CID 134404905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).