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

C21H21ClF3N7O2 — CID 154402459

IUPAC2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-2-morpholin-4-ylacetamide
SMILESNC(=O)C(c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1)N1CCOCC1
InChIInChI=1S/C21H21ClF3N7O2/c22-15-10-13(28-20-29-19(27)30-31-20)9-14(21(23,24)25)16(15)11-1-3-12(4-2-11)17(18(26)33)32-5-7-34-8-6-32/h1-4,9-10,17H,5-8H2,(H2,26,33)(H4,27,28,29,30,31)
InChIKeyOSRPZMIALYHQLY-UHFFFAOYSA-N
MW495.89 g/mol
LogP3.33
Rot. Bonds6

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

2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-2-morpholin-4-ylacetamide (PubChem CID 154402459) has the molecular formula C21H21ClF3N7O2 and a molecular weight of 495.89 g/mol. Its IUPAC name is 2-[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 Name2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-2-morpholin-4-ylacetamide
PubChem CID154402459
Molecular FormulaC21H21ClF3N7O2
Molecular Weight495.89 g/mol
Exact Mass495.14
IUPAC Name2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-2-morpholin-4-ylacetamide
SMILESNC(=O)C(c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1)N1CCOCC1
InChIInChI=1S/C21H21ClF3N7O2/c22-15-10-13(28-20-29-19(27)30-31-20)9-14(21(23,24)25)16(15)11-1-3-12(4-2-11)17(18(26)33)32-5-7-34-8-6-32/h1-4,9-10,17H,5-8H2,(H2,26,33)(H4,27,28,29,30,31)
InChIKeyOSRPZMIALYHQLY-UHFFFAOYSA-N
XLogP3.33
TPSA135.18 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 ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[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 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-2-morpholin-4-ylacetamide (CID 154402459) is 2-[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 2-[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 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-2-morpholin-4-ylacetamide is NC(=O)C(c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1)N1CCOCC1.
What is the InChIKey of 2-[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 OSRPZMIALYHQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N7O2/c22-15-10-13(28-20-29-19(27)30-31-20)9-14(21(23,24)25)16(15)11-1-3-12(4-2-11)17(18(26)33)32-5-7-34-8-6-32/h1-4,9-10,17H,5-8H2,(H2,26,33)(H4,27,28,29,30,31).
What are the key properties of 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-2-morpholin-4-ylacetamide?
2-[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 3.33, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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 154402459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).