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

C26H27F3N6O2 — CID 129132605

IUPACN-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
SMILESCC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(Nc3ccccc3NC(=O)Cc3ccccc3)n2)C1
InChIInChI=1S/C26H27F3N6O2/c1-17(36)35-13-7-10-19(16-35)31-25-30-15-20(26(27,28)29)24(34-25)33-22-12-6-5-11-21(22)32-23(37)14-18-8-3-2-4-9-18/h2-6,8-9,11-12,15,19H,7,10,13-14,16H2,1H3,(H,32,37)(H2,30,31,33,34)/t19-/m0/s1
InChIKeyJKGOYTHHDXVEMJ-IBGZPJMESA-N
MW512.54 g/mol
LogP4.84
Rot. Bonds7

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

N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide (PubChem CID 129132605) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
PubChem CID129132605
Molecular FormulaC26H27F3N6O2
Molecular Weight512.54 g/mol
Exact Mass512.21
IUPAC NameN-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
SMILESCC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(Nc3ccccc3NC(=O)Cc3ccccc3)n2)C1
InChIInChI=1S/C26H27F3N6O2/c1-17(36)35-13-7-10-19(16-35)31-25-30-15-20(26(27,28)29)24(34-25)33-22-12-6-5-11-21(22)32-23(37)14-18-8-3-2-4-9-18/h2-6,8-9,11-12,15,19H,7,10,13-14,16H2,1H3,(H,32,37)(H2,30,31,33,34)/t19-/m0/s1
InChIKeyJKGOYTHHDXVEMJ-IBGZPJMESA-N
XLogP4.84
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 54.84
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-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide
CID 90331251
2-chloro-N-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 90339028
3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
CID 90330684
N-[(1S,2R)-2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]propanamide
CID 129132689
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
tert-butyl 3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175226437
N-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90331211

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide?
The IUPAC name of N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide (CID 129132605) is N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide.
What is the SMILES notation for N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide?
The canonical SMILES for N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide is CC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(Nc3ccccc3NC(=O)Cc3ccccc3)n2)C1.
What is the InChIKey of N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide?
The InChIKey is JKGOYTHHDXVEMJ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27F3N6O2/c1-17(36)35-13-7-10-19(16-35)31-25-30-15-20(26(27,28)29)24(34-25)33-22-12-6-5-11-21(22)32-23(37)14-18-8-3-2-4-9-18/h2-6,8-9,11-12,15,19H,7,10,13-14,16H2,1H3,(H,32,37)(H2,30,31,33,34)/t19-/m0/s1.
What are the key properties of N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide?
N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide has a molecular weight of 512.54 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide is sourced from PubChem (CID 129132605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).