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

C28H17ClF6N6O2 — CID 127042617

IUPACN-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2cnc3c(NC(=O)c4cccc(C(F)(F)F)c4)nccn23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H17ClF6N6O2/c29-21-8-7-19(13-20(21)28(33,34)35)39-26(43)38-18-6-2-3-15(12-18)22-14-37-24-23(36-9-10-41(22)24)40-25(42)16-4-1-5-17(11-16)27(30,31)32/h1-14H,(H,36,40,42)(H2,38,39,43)
InChIKeyNZWMOFHYMZTAFI-UHFFFAOYSA-N
MW618.93 g/mol
LogP7.98
Rot. Bonds5

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

N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethyl)benzamide (PubChem CID 127042617) has the molecular formula C28H17ClF6N6O2 and a molecular weight of 618.93 g/mol. Its IUPAC name is N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethyl)benzamide
PubChem CID127042617
Molecular FormulaC28H17ClF6N6O2
Molecular Weight618.93 g/mol
Exact Mass618.10
IUPAC NameN-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2cnc3c(NC(=O)c4cccc(C(F)(F)F)c4)nccn23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H17ClF6N6O2/c29-21-8-7-19(13-20(21)28(33,34)35)39-26(43)38-18-6-2-3-15(12-18)22-14-37-24-23(36-9-10-41(22)24)40-25(42)16-4-1-5-17(11-16)27(30,31)32/h1-14H,(H,36,40,42)(H2,38,39,43)
InChIKeyNZWMOFHYMZTAFI-UHFFFAOYSA-N
XLogP7.98
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.93
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethyl)benzamide (CID 127042617) is N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(-c2cnc3c(NC(=O)c4cccc(C(F)(F)F)c4)nccn23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is NZWMOFHYMZTAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClF6N6O2/c29-21-8-7-19(13-20(21)28(33,34)35)39-26(43)38-18-6-2-3-15(12-18)22-14-37-24-23(36-9-10-41(22)24)40-25(42)16-4-1-5-17(11-16)27(30,31)32/h1-14H,(H,36,40,42)(H2,38,39,43).
What are the key properties of N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethyl)benzamide?
N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 618.93 g/mol, XLogP of 7.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 127042617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).