(5-fluoro-2-pyrimidin-2-ylphenyl)-[3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methanone

C22H20F4N6O — CID 134503225

IUPAC(5-fluoro-2-pyrimidin-2-ylphenyl)-[3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methanone
SMILESCc1cc(NC2CCCN(C(=O)c3cc(F)ccc3-c3ncccn3)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C22H20F4N6O/c1-13-10-18(31-21(29-13)22(24,25)26)30-15-4-2-9-32(12-15)20(33)17-11-14(23)5-6-16(17)19-27-7-3-8-28-19/h3,5-8,10-11,15H,2,4,9,12H2,1H3,(H,29,30,31)
InChIKeyHXPOWWDHUNLRJE-UHFFFAOYSA-N
MW460.44 g/mol
LogP4.12
Rot. Bonds4

About (5-fluoro-2-pyrimidin-2-ylphenyl)-[3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methanone

(5-fluoro-2-pyrimidin-2-ylphenyl)-[3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methanone (PubChem CID 134503225) has the molecular formula C22H20F4N6O and a molecular weight of 460.44 g/mol. Its IUPAC name is (5-fluoro-2-pyrimidin-2-ylphenyl)-[3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-2-pyrimidin-2-ylphenyl)-[3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methanone
PubChem CID134503225
Molecular FormulaC22H20F4N6O
Molecular Weight460.44 g/mol
Exact Mass460.16
IUPAC Name(5-fluoro-2-pyrimidin-2-ylphenyl)-[3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methanone
SMILESCc1cc(NC2CCCN(C(=O)c3cc(F)ccc3-c3ncccn3)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C22H20F4N6O/c1-13-10-18(31-21(29-13)22(24,25)26)30-15-4-2-9-32(12-15)20(33)17-11-14(23)5-6-16(17)19-27-7-3-8-28-19/h3,5-8,10-11,15H,2,4,9,12H2,1H3,(H,29,30,31)
InChIKeyHXPOWWDHUNLRJE-UHFFFAOYSA-N
XLogP4.12
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 126746495
(5-fluoro-2-methylphenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492604
[4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 134503433
[2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 52917752
[2-methyl-6-(2-methylphenyl)phenyl]-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 67178860
[2-(3-fluoroanilino)-3-pyridinyl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 124575323
[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-[2-(methylamino)-3-pyridinyl]methanone
CID 95728105
(2,3-dimethyl-6-phenylphenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 67178862
[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-fluoro-2-pyridin-2-ylphenyl)methanone
CID 77283420
[4-methyl-2-(triazol-2-yl)phenyl]-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 134503161
(5-fluoro-2-methoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119493446
[3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 134503259

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-pyrimidin-2-ylphenyl)-[3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of (5-fluoro-2-pyrimidin-2-ylphenyl)-[3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methanone (CID 134503225) is (5-fluoro-2-pyrimidin-2-ylphenyl)-[3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (5-fluoro-2-pyrimidin-2-ylphenyl)-[3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (5-fluoro-2-pyrimidin-2-ylphenyl)-[3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methanone is Cc1cc(NC2CCCN(C(=O)c3cc(F)ccc3-c3ncccn3)C2)nc(C(F)(F)F)n1.
What is the InChIKey of (5-fluoro-2-pyrimidin-2-ylphenyl)-[3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methanone?
The InChIKey is HXPOWWDHUNLRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N6O/c1-13-10-18(31-21(29-13)22(24,25)26)30-15-4-2-9-32(12-15)20(33)17-11-14(23)5-6-16(17)19-27-7-3-8-28-19/h3,5-8,10-11,15H,2,4,9,12H2,1H3,(H,29,30,31).
What are the key properties of (5-fluoro-2-pyrimidin-2-ylphenyl)-[3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methanone?
(5-fluoro-2-pyrimidin-2-ylphenyl)-[3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methanone has a molecular weight of 460.44 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-pyrimidin-2-ylphenyl)-[3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 134503225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).