N-[3-[8-[[3,5-bis(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-4-chloro-3-(trifluoromethyl)benzamide

C29H15ClF9N5O2 — CID 127042649

IUPACN-[3-[8-[[3,5-bis(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-4-chloro-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2cnc3c(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)nccn23)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C29H15ClF9N5O2/c30-21-5-4-15(11-20(21)29(37,38)39)25(45)42-19-3-1-2-14(10-19)22-13-41-24-23(40-6-7-44(22)24)43-26(46)16-8-17(27(31,32)33)12-18(9-16)28(34,35)36/h1-13H,(H,42,45)(H,40,43,46)
InChIKeyLOBXUAYHRXTBME-UHFFFAOYSA-N
MW671.91 g/mol
LogP8.61
Rot. Bonds5

About N-[3-[8-[[3,5-bis(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-4-chloro-3-(trifluoromethyl)benzamide

N-[3-[8-[[3,5-bis(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-4-chloro-3-(trifluoromethyl)benzamide (PubChem CID 127042649) has the molecular formula C29H15ClF9N5O2 and a molecular weight of 671.91 g/mol. Its IUPAC name is N-[3-[8-[[3,5-bis(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-4-chloro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[8-[[3,5-bis(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-4-chloro-3-(trifluoromethyl)benzamide
PubChem CID127042649
Molecular FormulaC29H15ClF9N5O2
Molecular Weight671.91 g/mol
Exact Mass671.08
IUPAC NameN-[3-[8-[[3,5-bis(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-4-chloro-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2cnc3c(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)nccn23)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C29H15ClF9N5O2/c30-21-5-4-15(11-20(21)29(37,38)39)25(45)42-19-3-1-2-14(10-19)22-13-41-24-23(40-6-7-44(22)24)43-26(46)16-8-17(27(31,32)33)12-18(9-16)28(34,35)36/h1-13H,(H,42,45)(H,40,43,46)
InChIKeyLOBXUAYHRXTBME-UHFFFAOYSA-N
XLogP8.61
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.91
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[8-[[3,5-bis(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[8-[[3,5-bis(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-4-chloro-3-(trifluoromethyl)benzamide (CID 127042649) is N-[3-[8-[[3,5-bis(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-4-chloro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[8-[[3,5-bis(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[8-[[3,5-bis(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-4-chloro-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(-c2cnc3c(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)nccn23)c1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[3-[8-[[3,5-bis(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The InChIKey is LOBXUAYHRXTBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15ClF9N5O2/c30-21-5-4-15(11-20(21)29(37,38)39)25(45)42-19-3-1-2-14(10-19)22-13-41-24-23(40-6-7-44(22)24)43-26(46)16-8-17(27(31,32)33)12-18(9-16)28(34,35)36/h1-13H,(H,42,45)(H,40,43,46).
What are the key properties of N-[3-[8-[[3,5-bis(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-4-chloro-3-(trifluoromethyl)benzamide?
N-[3-[8-[[3,5-bis(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-4-chloro-3-(trifluoromethyl)benzamide has a molecular weight of 671.91 g/mol, XLogP of 8.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-[[3,5-bis(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-4-chloro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 127042649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).