4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenol

C22H22F3N3O — CID 59643341

IUPAC4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenol
SMILESCCc1cnc(N(CCc2ccc(O)cc2)Cc2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C22H22F3N3O/c1-2-16-13-26-21(27-14-16)28(12-11-17-5-9-20(29)10-6-17)15-18-3-7-19(8-4-18)22(23,24)25/h3-10,13-14,29H,2,11-12,15H2,1H3
InChIKeyZSGBIELQDWRFHJ-UHFFFAOYSA-N
MW401.43 g/mol
LogP5.01
Rot. Bonds7

About 4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenol

4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenol (PubChem CID 59643341) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is 4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenol
PubChem CID59643341
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC Name4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenol
SMILESCCc1cnc(N(CCc2ccc(O)cc2)Cc2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C22H22F3N3O/c1-2-16-13-26-21(27-14-16)28(12-11-17-5-9-20(29)10-6-17)15-18-3-7-19(8-4-18)22(23,24)25/h3-10,13-14,29H,2,11-12,15H2,1H3
InChIKeyZSGBIELQDWRFHJ-UHFFFAOYSA-N
XLogP5.01
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(4-ethylphenyl)methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-2-methylphenol
CID 59643394
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10238266
2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-methyl-3,4-dihydro-2H-chromen-7-yl]acetic acid
CID 69130776
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643256
3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanal
CID 58970303
2-[2-bromo-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid
CID 59643264
2-[4-[2-[(5-ethylpyrimidin-2-yl)-(thiophen-2-ylmethyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643114
methyl 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-3,4-dihydro-2H-chromen-5-yl]acetate
CID 58970324
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643132
N-[2-[4-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)phenyl]-2-methylpropyl]-5-ethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
CID 59643142
2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid
CID 10174492
2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propylphenyl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759268

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenol (CID 59643341) is 4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenol is CCc1cnc(N(CCc2ccc(O)cc2)Cc2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of 4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenol?
The InChIKey is ZSGBIELQDWRFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O/c1-2-16-13-26-21(27-14-16)28(12-11-17-5-9-20(29)10-6-17)15-18-3-7-19(8-4-18)22(23,24)25/h3-10,13-14,29H,2,11-12,15H2,1H3.
What are the key properties of 4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenol?
4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenol has a molecular weight of 401.43 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenol is sourced from PubChem (CID 59643341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).