2-[4-[[[5-fluoro-6-[1-[3-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide

C22H21F4N5O2 — CID 118869249

IUPAC2-[4-[[[5-fluoro-6-[1-[3-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide
SMILESCC(Nc1ncnc(NCc2ccc(CC(N)=O)cc2)c1F)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H21F4N5O2/c1-13(16-3-2-4-17(10-16)33-22(24,25)26)31-21-19(23)20(29-12-30-21)28-11-15-7-5-14(6-8-15)9-18(27)32/h2-8,10,12-13H,9,11H2,1H3,(H2,27,32)(H2,28,29,30,31)
InChIKeyZMNLQROCGZAWQF-UHFFFAOYSA-N
MW463.44 g/mol
LogP4.33
Rot. Bonds9

About 2-[4-[[[5-fluoro-6-[1-[3-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide

2-[4-[[[5-fluoro-6-[1-[3-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide (PubChem CID 118869249) has the molecular formula C22H21F4N5O2 and a molecular weight of 463.44 g/mol. Its IUPAC name is 2-[4-[[[5-fluoro-6-[1-[3-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[[[5-fluoro-6-[1-[3-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide
PubChem CID118869249
Molecular FormulaC22H21F4N5O2
Molecular Weight463.44 g/mol
Exact Mass463.16
IUPAC Name2-[4-[[[5-fluoro-6-[1-[3-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide
SMILESCC(Nc1ncnc(NCc2ccc(CC(N)=O)cc2)c1F)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H21F4N5O2/c1-13(16-3-2-4-17(10-16)33-22(24,25)26)31-21-19(23)20(29-12-30-21)28-11-15-7-5-14(6-8-15)9-18(27)32/h2-8,10,12-13H,9,11H2,1H3,(H2,27,32)(H2,28,29,30,31)
InChIKeyZMNLQROCGZAWQF-UHFFFAOYSA-N
XLogP4.33
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-3-[3-(trifluoromethoxy)phenyl]propanamide
CID 103694228
(3S)-3-amino-2,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride
CID 171249837
3-amino-4-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]cyclobut-3-ene-1,2-dione
CID 167904447
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
2-amino-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 107104709
3-(ethylamino)-3-[3-(trifluoromethoxy)phenyl]propanamide
CID 107105283
N-[1-(3-chlorophenyl)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 46490982
(3R)-3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide;(3S)-3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide;3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide
CID 157286212
butan-2-amine;N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-4-carboxamide
CID 171931063
methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243091
(S)-2-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]propane-2-sulfinamide;(1S)-1-[3-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 157229998
(3S)-5,5,5-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide
CID 139428063

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[5-fluoro-6-[1-[3-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide?
The IUPAC name of 2-[4-[[[5-fluoro-6-[1-[3-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide (CID 118869249) is 2-[4-[[[5-fluoro-6-[1-[3-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for 2-[4-[[[5-fluoro-6-[1-[3-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide?
The canonical SMILES for 2-[4-[[[5-fluoro-6-[1-[3-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide is CC(Nc1ncnc(NCc2ccc(CC(N)=O)cc2)c1F)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-[4-[[[5-fluoro-6-[1-[3-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide?
The InChIKey is ZMNLQROCGZAWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O2/c1-13(16-3-2-4-17(10-16)33-22(24,25)26)31-21-19(23)20(29-12-30-21)28-11-15-7-5-14(6-8-15)9-18(27)32/h2-8,10,12-13H,9,11H2,1H3,(H2,27,32)(H2,28,29,30,31).
What are the key properties of 2-[4-[[[5-fluoro-6-[1-[3-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide?
2-[4-[[[5-fluoro-6-[1-[3-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide has a molecular weight of 463.44 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[5-fluoro-6-[1-[3-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 118869249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).