N-[3-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-fluoro-3-(trifluoromethyl)benzamide

C28H15ClF7N5O2 — CID 127042945

IUPACN-[3-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2cnc3c(NC(=O)c4ccc(F)c(C(F)(F)F)c4)nccn23)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H15ClF7N5O2/c29-20-6-4-15(11-18(20)27(31,32)33)25(42)39-17-3-1-2-14(10-17)22-13-38-24-23(37-8-9-41(22)24)40-26(43)16-5-7-21(30)19(12-16)28(34,35)36/h1-13H,(H,39,42)(H,37,40,43)
InChIKeyLNXWJYSEZSYZJQ-UHFFFAOYSA-N
MW621.90 g/mol
LogP7.73
Rot. Bonds5

About N-[3-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-fluoro-3-(trifluoromethyl)benzamide

N-[3-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 127042945) has the molecular formula C28H15ClF7N5O2 and a molecular weight of 621.90 g/mol. Its IUPAC name is N-[3-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-fluoro-3-(trifluoromethyl)benzamide
PubChem CID127042945
Molecular FormulaC28H15ClF7N5O2
Molecular Weight621.90 g/mol
Exact Mass621.08
IUPAC NameN-[3-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2cnc3c(NC(=O)c4ccc(F)c(C(F)(F)F)c4)nccn23)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H15ClF7N5O2/c29-20-6-4-15(11-18(20)27(31,32)33)25(42)39-17-3-1-2-14(10-17)22-13-38-24-23(37-8-9-41(22)24)40-26(43)16-5-7-21(30)19(12-16)28(34,35)36/h1-13H,(H,39,42)(H,37,40,43)
InChIKeyLNXWJYSEZSYZJQ-UHFFFAOYSA-N
XLogP7.73
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.90
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 127042945) is N-[3-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-fluoro-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(-c2cnc3c(NC(=O)c4ccc(F)c(C(F)(F)F)c4)nccn23)c1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[3-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is LNXWJYSEZSYZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15ClF7N5O2/c29-20-6-4-15(11-18(20)27(31,32)33)25(42)39-17-3-1-2-14(10-17)22-13-38-24-23(37-8-9-41(22)24)40-26(43)16-5-7-21(30)19(12-16)28(34,35)36/h1-13H,(H,39,42)(H,37,40,43).
What are the key properties of N-[3-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-fluoro-3-(trifluoromethyl)benzamide?
N-[3-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 621.90 g/mol, XLogP of 7.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 127042945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).