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

C22H22ClF3N6O2 — CID 160681512

IUPAC1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylpropan-2-one
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(CC(=O)CN4CCOCC4)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C22H22ClF3N6O2/c23-18-11-15(28-21-29-20(27)30-31-21)10-17(22(24,25)26)19(18)14-3-1-13(2-4-14)9-16(33)12-32-5-7-34-8-6-32/h1-4,10-11H,5-9,12H2,(H4,27,28,29,30,31)
InChIKeyROEZLYOCNOXNJA-UHFFFAOYSA-N
MW494.91 g/mol
LogP3.91
Rot. Bonds7

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

1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylpropan-2-one (PubChem CID 160681512) has the molecular formula C22H22ClF3N6O2 and a molecular weight of 494.91 g/mol. Its IUPAC name is 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylpropan-2-one.

Molecular Properties

Compound Name1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylpropan-2-one
PubChem CID160681512
Molecular FormulaC22H22ClF3N6O2
Molecular Weight494.91 g/mol
Exact Mass494.14
IUPAC Name1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylpropan-2-one
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(CC(=O)CN4CCOCC4)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C22H22ClF3N6O2/c23-18-11-15(28-21-29-20(27)30-31-21)10-17(22(24,25)26)19(18)14-3-1-13(2-4-14)9-16(33)12-32-5-7-34-8-6-32/h1-4,10-11H,5-9,12H2,(H4,27,28,29,30,31)
InChIKeyROEZLYOCNOXNJA-UHFFFAOYSA-N
XLogP3.91
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.91
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4'-(5-amino-1H-1,2,4-triazol-3-ylamino)-2'-chloro-3-fluoro-N-(2-hydroxyethyl)-6'-(trifluoromethyl)biphenyl-4-carboxamide
CID 118624976
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
[4'-(5-amino-1H-[1,2,4]triazol-3-ylamino)-2'-chloro-6'-trifluoromethyl-biphenyl-4-yl]-carbamic acid 1-tert-butyl-azetidin-3-yl ester
CID 118625153
N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-(oxan-4-yl)propanamide
CID 118625196
N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide
CID 118632502
3-N-[3-chloro-4-[4-[(1-methylpiperidin-3-yl)methyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 134470505
3-N-[3-chloro-4-[4-(piperidin-3-ylmethyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 134470547
(1-tert-butylazetidin-3-yl) 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]acetate
CID 146754366
2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone
CID 147343024
1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-yl)butan-2-one
CID 149523908
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
2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone
CID 158093956

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylpropan-2-one?
The IUPAC name of 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylpropan-2-one (CID 160681512) is 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylpropan-2-one.
What is the SMILES notation for 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylpropan-2-one?
The canonical SMILES for 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylpropan-2-one is Nc1nc(Nc2cc(Cl)c(-c3ccc(CC(=O)CN4CCOCC4)cc3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylpropan-2-one?
The InChIKey is ROEZLYOCNOXNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N6O2/c23-18-11-15(28-21-29-20(27)30-31-21)10-17(22(24,25)26)19(18)14-3-1-13(2-4-14)9-16(33)12-32-5-7-34-8-6-32/h1-4,10-11H,5-9,12H2,(H4,27,28,29,30,31).
What are the key properties of 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylpropan-2-one?
1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylpropan-2-one has a molecular weight of 494.91 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylpropan-2-one is sourced from PubChem (CID 160681512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).