3-methyl-N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]butanamide

C22H21F3N4O2 — CID 143814531

IUPAC3-methyl-N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1
InChIInChI=1S/C22H21F3N4O2/c1-14(2)11-21(30)29-17-5-3-15(4-6-17)19-12-20(27-13-26-19)28-16-7-9-18(10-8-16)31-22(23,24)25/h3-10,12-14H,11H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyOLGWEJAFWJJGMG-UHFFFAOYSA-N
MW430.43 g/mol
LogP5.77
Rot. Bonds7

About 3-methyl-N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]butanamide

3-methyl-N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]butanamide (PubChem CID 143814531) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 3-methyl-N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]butanamide
PubChem CID143814531
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name3-methyl-N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1
InChIInChI=1S/C22H21F3N4O2/c1-14(2)11-21(30)29-17-5-3-15(4-6-17)19-12-20(27-13-26-19)28-16-7-9-18(10-8-16)31-22(23,24)25/h3-10,12-14H,11H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyOLGWEJAFWJJGMG-UHFFFAOYSA-N
XLogP5.77
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 42628828
N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]pentane-2-sulfonamide
CID 58560806
N-propan-2-yl-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59982985
N-[2-(dimethylamino)ethyl]-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59983044
6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 68628098
N-(4-phenoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 171989336
N,N-diethyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
CID 58560869
6-(4-piperidin-1-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 42635096
2,3-dimethyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 174488015
N-(pyridin-4-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59982983
(3R)-3-pyrazol-1-yl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 92708068
2-bromo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]propanamide
CID 108766928

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]butanamide?
The IUPAC name of 3-methyl-N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]butanamide (CID 143814531) is 3-methyl-N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]butanamide is CC(C)CC(=O)Nc1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1.
What is the InChIKey of 3-methyl-N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]butanamide?
The InChIKey is OLGWEJAFWJJGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-14(2)11-21(30)29-17-5-3-15(4-6-17)19-12-20(27-13-26-19)28-16-7-9-18(10-8-16)31-22(23,24)25/h3-10,12-14H,11H2,1-2H3,(H,29,30)(H,26,27,28).
What are the key properties of 3-methyl-N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]butanamide?
3-methyl-N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]butanamide has a molecular weight of 430.43 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]butanamide is sourced from PubChem (CID 143814531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).