N-[2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide

C21H25F3N6O2 — CID 90331251

IUPACN-[2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccccc1Nc1nc(NC2CCCN(C(C)=O)C2)ncc1C(F)(F)F
InChIInChI=1S/C21H25F3N6O2/c1-3-18(32)27-16-8-4-5-9-17(16)28-19-15(21(22,23)24)11-25-20(29-19)26-14-7-6-10-30(12-14)13(2)31/h4-5,8-9,11,14H,3,6-7,10,12H2,1-2H3,(H,27,32)(H2,25,26,28,29)
InChIKeyUTOKLSOYUVHCKP-UHFFFAOYSA-N
MW450.47 g/mol
LogP4.01
Rot. Bonds6

About N-[2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide

N-[2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide (PubChem CID 90331251) has the molecular formula C21H25F3N6O2 and a molecular weight of 450.47 g/mol. Its IUPAC name is N-[2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide
PubChem CID90331251
Molecular FormulaC21H25F3N6O2
Molecular Weight450.47 g/mol
Exact Mass450.20
IUPAC NameN-[2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccccc1Nc1nc(NC2CCCN(C(C)=O)C2)ncc1C(F)(F)F
InChIInChI=1S/C21H25F3N6O2/c1-3-18(32)27-16-8-4-5-9-17(16)28-19-15(21(22,23)24)11-25-20(29-19)26-14-7-6-10-30(12-14)13(2)31/h4-5,8-9,11,14H,3,6-7,10,12H2,1-2H3,(H,27,32)(H2,25,26,28,29)
InChIKeyUTOKLSOYUVHCKP-UHFFFAOYSA-N
XLogP4.01
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluoroacetamide
CID 144683376
N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 129132605
2-chloro-N-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 90339028
N-[(1S,2R)-2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]propanamide
CID 129132689
3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
CID 90330684
N-[5-methyl-2-[[2-[[(3S)-1-propanoylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 78319997
N-[(1S,2S)-2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
CID 90331432
(1S,2R,3S,4S)-3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-phenylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 126549539
3-[[4-[4-cyclobutyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
CID 123647137
N-[2-[[2-[[(1S)-3-(2-hydroxyacetyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118967168
4-methyl-3-[[4-[2-(propanoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 162575974
tert-butyl 3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175226437

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide?
The IUPAC name of N-[2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide (CID 90331251) is N-[2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide.
What is the SMILES notation for N-[2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide?
The canonical SMILES for N-[2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide is CCC(=O)Nc1ccccc1Nc1nc(NC2CCCN(C(C)=O)C2)ncc1C(F)(F)F.
What is the InChIKey of N-[2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide?
The InChIKey is UTOKLSOYUVHCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O2/c1-3-18(32)27-16-8-4-5-9-17(16)28-19-15(21(22,23)24)11-25-20(29-19)26-14-7-6-10-30(12-14)13(2)31/h4-5,8-9,11,14H,3,6-7,10,12H2,1-2H3,(H,27,32)(H2,25,26,28,29).
What are the key properties of N-[2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide?
N-[2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide has a molecular weight of 450.47 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide is sourced from PubChem (CID 90331251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).