N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-2-morpholin-4-ylacetamide

C21H21ClF3N7O2 — CID 118625075

IUPACN-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-2-morpholin-4-ylacetamide
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(NC(=O)CN4CCOCC4)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C21H21ClF3N7O2/c22-16-10-14(28-20-29-19(26)30-31-20)9-15(21(23,24)25)18(16)12-1-3-13(4-2-12)27-17(33)11-32-5-7-34-8-6-32/h1-4,9-10H,5-8,11H2,(H,27,33)(H4,26,28,29,30,31)
InChIKeyJZVDUHXANHFFFS-UHFFFAOYSA-N
MW495.89 g/mol
LogP3.74
Rot. Bonds6

About N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-2-morpholin-4-ylacetamide

N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-2-morpholin-4-ylacetamide (PubChem CID 118625075) has the molecular formula C21H21ClF3N7O2 and a molecular weight of 495.89 g/mol. Its IUPAC name is N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-2-morpholin-4-ylacetamide
PubChem CID118625075
Molecular FormulaC21H21ClF3N7O2
Molecular Weight495.89 g/mol
Exact Mass495.14
IUPAC NameN-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-2-morpholin-4-ylacetamide
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(NC(=O)CN4CCOCC4)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C21H21ClF3N7O2/c22-16-10-14(28-20-29-19(26)30-31-20)9-15(21(23,24)25)18(16)12-1-3-13(4-2-12)27-17(33)11-32-5-7-34-8-6-32/h1-4,9-10H,5-8,11H2,(H,27,33)(H4,26,28,29,30,31)
InChIKeyJZVDUHXANHFFFS-UHFFFAOYSA-N
XLogP3.74
TPSA121.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.89
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-2-morpholin-4-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-2-morpholin-4-ylacetamide (CID 118625075) is N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-2-morpholin-4-ylacetamide is Nc1nc(Nc2cc(Cl)c(-c3ccc(NC(=O)CN4CCOCC4)cc3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-2-morpholin-4-ylacetamide?
The InChIKey is JZVDUHXANHFFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N7O2/c22-16-10-14(28-20-29-19(26)30-31-20)9-15(21(23,24)25)18(16)12-1-3-13(4-2-12)27-17(33)11-32-5-7-34-8-6-32/h1-4,9-10H,5-8,11H2,(H,27,33)(H4,26,28,29,30,31).
What are the key properties of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-2-morpholin-4-ylacetamide?
N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-2-morpholin-4-ylacetamide has a molecular weight of 495.89 g/mol, XLogP of 3.74, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 118625075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).