N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide

C22H20F3N3O3 — CID 10137595

IUPACN-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide
SMILESCC(C)(O)c1ccc(CNC(=O)c2cncnc2Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H20F3N3O3/c1-21(2,30)15-8-6-14(7-9-15)11-27-19(29)18-12-26-13-28-20(18)31-17-5-3-4-16(10-17)22(23,24)25/h3-10,12-13,30H,11H2,1-2H3,(H,27,29)
InChIKeyAOOXWMVAYYRWBH-UHFFFAOYSA-N
MW431.41 g/mol
LogP4.45
Rot. Bonds6

About N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide

N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide (PubChem CID 10137595) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide
PubChem CID10137595
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC NameN-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide
SMILESCC(C)(O)c1ccc(CNC(=O)c2cncnc2Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H20F3N3O3/c1-21(2,30)15-8-6-14(7-9-15)11-27-19(29)18-12-26-13-28-20(18)31-17-5-3-4-16(10-17)22(23,24)25/h3-10,12-13,30H,11H2,1-2H3,(H,27,29)
InChIKeyAOOXWMVAYYRWBH-UHFFFAOYSA-N
XLogP4.45
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-acetylphenoxy)-N-[[4-(2-hydroxybutan-2-yl)phenyl]methyl]pyrimidine-5-carboxamide
CID 142079556
2-(3-fluorophenoxy)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide
CID 22612370
4-fluoro-N-[4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]benzamide
CID 155814719
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-[3-(trifluoromethyl)phenoxy]quinazolin-8-yl]benzamide
CID 71678715
2-(2,4-difluorophenoxy)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide
CID 22612119
4-[[[5-fluoro-2-(3-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid
CID 69051381
N-[(2-chlorophenyl)methyl]-4-[3-(dimethylamino)phenoxy]pyrimidine-5-carboxamide
CID 10293303
N-methyl-4-[[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]methyl]benzamide
CID 55590785
1-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanone
CID 170916930
N-[(2,3-difluorophenyl)methyl]-4-(4-fluorophenoxy)pyrimidine-5-carboxamide
CID 10155362
3-hydroxy-N-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]pyridine-2-carboxamide
CID 56758347
N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 4149542

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide?
The IUPAC name of N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide (CID 10137595) is N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide?
The canonical SMILES for N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide is CC(C)(O)c1ccc(CNC(=O)c2cncnc2Oc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide?
The InChIKey is AOOXWMVAYYRWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-21(2,30)15-8-6-14(7-9-15)11-27-19(29)18-12-26-13-28-20(18)31-17-5-3-4-16(10-17)22(23,24)25/h3-10,12-13,30H,11H2,1-2H3,(H,27,29).
What are the key properties of N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide?
N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide has a molecular weight of 431.41 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide is sourced from PubChem (CID 10137595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).