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

C28H16ClF6N5O3 — CID 127042947

IUPAC4-chloro-N-[3-[8-[[3-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2cnc3c(NC(=O)c4cccc(OC(F)(F)F)c4)nccn23)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H16ClF6N5O3/c29-21-8-7-17(13-20(21)27(30,31)32)25(41)38-18-5-1-3-15(11-18)22-14-37-24-23(36-9-10-40(22)24)39-26(42)16-4-2-6-19(12-16)43-28(33,34)35/h1-14H,(H,38,41)(H,36,39,42)
InChIKeyXQUJKVLUIVPZPM-UHFFFAOYSA-N
MW619.91 g/mol
LogP7.47
Rot. Bonds6

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

4-chloro-N-[3-[8-[[3-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 127042947) has the molecular formula C28H16ClF6N5O3 and a molecular weight of 619.91 g/mol. Its IUPAC name is 4-chloro-N-[3-[8-[[3-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[8-[[3-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID127042947
Molecular FormulaC28H16ClF6N5O3
Molecular Weight619.91 g/mol
Exact Mass619.08
IUPAC Name4-chloro-N-[3-[8-[[3-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2cnc3c(NC(=O)c4cccc(OC(F)(F)F)c4)nccn23)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H16ClF6N5O3/c29-21-8-7-17(13-20(21)27(30,31)32)25(41)38-18-5-1-3-15(11-18)22-14-37-24-23(36-9-10-40(22)24)39-26(42)16-4-2-6-19(12-16)43-28(33,34)35/h1-14H,(H,38,41)(H,36,39,42)
InChIKeyXQUJKVLUIVPZPM-UHFFFAOYSA-N
XLogP7.47
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.91
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[8-[[3-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-[3-[8-[[3-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 127042947) is 4-chloro-N-[3-[8-[[3-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[3-[8-[[3-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-[3-[8-[[3-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(-c2cnc3c(NC(=O)c4cccc(OC(F)(F)F)c4)nccn23)c1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[3-[8-[[3-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is XQUJKVLUIVPZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16ClF6N5O3/c29-21-8-7-17(13-20(21)27(30,31)32)25(41)38-18-5-1-3-15(11-18)22-14-37-24-23(36-9-10-40(22)24)39-26(42)16-4-2-6-19(12-16)43-28(33,34)35/h1-14H,(H,38,41)(H,36,39,42).
What are the key properties of 4-chloro-N-[3-[8-[[3-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
4-chloro-N-[3-[8-[[3-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 619.91 g/mol, XLogP of 7.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[8-[[3-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 127042947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).