[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone

C21H26F2N4O — CID 95525051

IUPAC[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
SMILESCC(C)Nc1ncc(C(=O)N2CCC[C@H](CCc3ccc(F)cc3F)C2)cn1
InChIInChI=1S/C21H26F2N4O/c1-14(2)26-21-24-11-17(12-25-21)20(28)27-9-3-4-15(13-27)5-6-16-7-8-18(22)10-19(16)23/h7-8,10-12,14-15H,3-6,9,13H2,1-2H3,(H,24,25,26)/t15-/m1/s1
InChIKeyLNJFZSLTYWTHPH-OAHLLOKOSA-N
MW388.46 g/mol
LogP4.06
Rot. Bonds6

About [(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone

[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone (PubChem CID 95525051) has the molecular formula C21H26F2N4O and a molecular weight of 388.46 g/mol. Its IUPAC name is [(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
PubChem CID95525051
Molecular FormulaC21H26F2N4O
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Name[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
SMILESCC(C)Nc1ncc(C(=O)N2CCC[C@H](CCc3ccc(F)cc3F)C2)cn1
InChIInChI=1S/C21H26F2N4O/c1-14(2)26-21-24-11-17(12-25-21)20(28)27-9-3-4-15(13-27)5-6-16-7-8-18(22)10-19(16)23/h7-8,10-12,14-15H,3-6,9,13H2,1-2H3,(H,24,25,26)/t15-/m1/s1
InChIKeyLNJFZSLTYWTHPH-OAHLLOKOSA-N
XLogP4.06
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 56867801
[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 95553493
[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 95553293
N-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 45235185
1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56880670
[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 42415250
1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone
CID 95550338
2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
CID 95532328
3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 26402578
1-[5-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone
CID 25285737
methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42381858
3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one
CID 95551687

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone (CID 95525051) is [(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone is CC(C)Nc1ncc(C(=O)N2CCC[C@H](CCc3ccc(F)cc3F)C2)cn1.
What is the InChIKey of [(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone?
The InChIKey is LNJFZSLTYWTHPH-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26F2N4O/c1-14(2)26-21-24-11-17(12-25-21)20(28)27-9-3-4-15(13-27)5-6-16-7-8-18(22)10-19(16)23/h7-8,10-12,14-15H,3-6,9,13H2,1-2H3,(H,24,25,26)/t15-/m1/s1.
What are the key properties of [(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone?
[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone has a molecular weight of 388.46 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 95525051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).