N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide

C20H16ClF3N4O — CID 25218456

IUPACN-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESC[C@H](Nc1cncc(Cl)n1)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H16ClF3N4O/c1-12(26-18-11-25-10-17(21)28-18)13-4-3-7-16(9-13)27-19(29)14-5-2-6-15(8-14)20(22,23)24/h2-12H,1H3,(H,26,28)(H,27,29)/t12-/m0/s1
InChIKeyHPFAGQREBCZBHM-LBPRGKRZSA-N
MW420.82 g/mol
LogP5.57
Rot. Bonds5

About N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 25218456) has the molecular formula C20H16ClF3N4O and a molecular weight of 420.82 g/mol. Its IUPAC name is N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID25218456
Molecular FormulaC20H16ClF3N4O
Molecular Weight420.82 g/mol
Exact Mass420.10
IUPAC NameN-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESC[C@H](Nc1cncc(Cl)n1)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H16ClF3N4O/c1-12(26-18-11-25-10-17(21)28-18)13-4-3-7-16(9-13)27-19(29)14-5-2-6-15(8-14)20(22,23)24/h2-12H,1H3,(H,26,28)(H,27,29)/t12-/m0/s1
InChIKeyHPFAGQREBCZBHM-LBPRGKRZSA-N
XLogP5.57
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.82
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide (CID 25218456) is N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide is C[C@H](Nc1cncc(Cl)n1)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HPFAGQREBCZBHM-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H16ClF3N4O/c1-12(26-18-11-25-10-17(21)28-18)13-4-3-7-16(9-13)27-19(29)14-5-2-6-15(8-14)20(22,23)24/h2-12H,1H3,(H,26,28)(H,27,29)/t12-/m0/s1.
What are the key properties of N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 420.82 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 25218456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).