2-phenyl-1-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]ethanone

C21H27N3O — CID 95896053

IUPAC2-phenyl-1-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]ethanone
SMILESCC(C)c1nccc(CN2CCC[C@H](C(=O)Cc3ccccc3)C2)n1
InChIInChI=1S/C21H27N3O/c1-16(2)21-22-11-10-19(23-21)15-24-12-6-9-18(14-24)20(25)13-17-7-4-3-5-8-17/h3-5,7-8,10-11,16,18H,6,9,12-15H2,1-2H3/t18-/m0/s1
InChIKeyFLOMFFMBHIWSHD-SFHVURJKSA-N
MW337.47 g/mol
LogP3.62
Rot. Bonds6

About 2-phenyl-1-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]ethanone

2-phenyl-1-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]ethanone (PubChem CID 95896053) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-phenyl-1-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]ethanone.

Molecular Properties

Compound Name2-phenyl-1-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]ethanone
PubChem CID95896053
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name2-phenyl-1-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]ethanone
SMILESCC(C)c1nccc(CN2CCC[C@H](C(=O)Cc3ccccc3)C2)n1
InChIInChI=1S/C21H27N3O/c1-16(2)21-22-11-10-19(23-21)15-24-12-6-9-18(14-24)20(25)13-17-7-4-3-5-8-17/h3-5,7-8,10-11,16,18H,6,9,12-15H2,1-2H3/t18-/m0/s1
InChIKeyFLOMFFMBHIWSHD-SFHVURJKSA-N
XLogP3.62
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(3-methylquinoxalin-2-yl)methyl]piperidin-3-yl]-2-phenylethanone
CID 56885682
2-[5-[(3R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126447477
4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-oxazepane-6-carboxylic acid
CID 138377685
(3-fluoro-4-methoxyphenyl)-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methanone
CID 95550630
1-[(3S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-2-phenylethanone
CID 95870310
1-(1-benzylpiperidin-3-yl)-2-methylpropan-1-one
CID 82384810
1-[1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-2-phenylethanone
CID 56896479
1-[(3S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-2-phenylethanone
CID 95728184
1-[1-[[3-(2-aminoethyl)phenyl]methyl]piperidin-3-yl]-2-phenylethanone
CID 56888327
1-[1-(1H-indol-5-ylmethyl)piperidin-3-yl]-2-phenylethanone
CID 56903614
2,2-dimethyl-N-[[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]methyl]propanamide
CID 95202302
1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone
CID 95888911

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]ethanone?
The IUPAC name of 2-phenyl-1-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]ethanone (CID 95896053) is 2-phenyl-1-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]ethanone.
What is the SMILES notation for 2-phenyl-1-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]ethanone?
The canonical SMILES for 2-phenyl-1-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]ethanone is CC(C)c1nccc(CN2CCC[C@H](C(=O)Cc3ccccc3)C2)n1.
What is the InChIKey of 2-phenyl-1-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]ethanone?
The InChIKey is FLOMFFMBHIWSHD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N3O/c1-16(2)21-22-11-10-19(23-21)15-24-12-6-9-18(14-24)20(25)13-17-7-4-3-5-8-17/h3-5,7-8,10-11,16,18H,6,9,12-15H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-phenyl-1-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]ethanone?
2-phenyl-1-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]ethanone has a molecular weight of 337.47 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]ethanone is sourced from PubChem (CID 95896053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).