[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C23H20ClF3N4O — CID 54584953

IUPAC[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C23H20ClF3N4O/c24-18-7-3-15(4-8-18)20-9-12-28-22(30-20)29-19-10-13-31(14-11-19)21(32)16-1-5-17(6-2-16)23(25,26)27/h1-9,12,19H,10-11,13-14H2,(H,28,29,30)
InChIKeyJYUREGOZPPCYCE-UHFFFAOYSA-N
MW460.89 g/mol
LogP5.53
Rot. Bonds4

About [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 54584953) has the molecular formula C23H20ClF3N4O and a molecular weight of 460.89 g/mol. Its IUPAC name is [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID54584953
Molecular FormulaC23H20ClF3N4O
Molecular Weight460.89 g/mol
Exact Mass460.13
IUPAC Name[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C23H20ClF3N4O/c24-18-7-3-15(4-8-18)20-9-12-28-22(30-20)29-19-10-13-31(14-11-19)21(32)16-1-5-17(6-2-16)23(25,26)27/h1-9,12,19H,10-11,13-14H2,(H,28,29,30)
InChIKeyJYUREGOZPPCYCE-UHFFFAOYSA-N
XLogP5.53
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.89
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

Mocetinostat
CID 9865515
(3-Chloro-4-fluorophenyl)(4-fluoro-4-((((5-methyl-2-pyrimidinyl)methyl)amino)methyl)-1-piperidinyl)methanone
CID 11741361
2,4-Bisanilinopyrimidine, 10
CID 44139710
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11518031
4-(4-Fluorophenyl)-1-methyl-5-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-YL)-2-piperidin-4-YL-1,2-dihydro-3H-pyrazol-3-one
CID 5326958
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 34
CID 5327881
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 39
CID 5327886
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 42
CID 5327889
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 43
CID 5327890
Pyrido(2,3-d)pyrimidin-7(8H)-one, 6-(2,6-dichlorophenyl)-2-((4-fluorophenyl)amino)-8-methyl-
CID 5330524
4-Methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-N-(3-(trifluoro methyl) phenyl) benzamide (A2)
CID 11316850

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 54584953) is [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is JYUREGOZPPCYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O/c24-18-7-3-15(4-8-18)20-9-12-28-22(30-20)29-19-10-13-31(14-11-19)21(32)16-1-5-17(6-2-16)23(25,26)27/h1-9,12,19H,10-11,13-14H2,(H,28,29,30).
What are the key properties of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 460.89 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 54584953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).