1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C22H29F2N3O2 — CID 42556825

IUPAC1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCC[C@@](CO)(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C22H29F2N3O2/c1-15-19(16(2)26(3)25-15)7-8-21(29)27-10-4-9-22(13-27,14-28)12-17-5-6-18(23)11-20(17)24/h5-6,11,28H,4,7-10,12-14H2,1-3H3/t22-/m1/s1
InChIKeyYRDSEQWLHJYCGC-JOCHJYFZSA-N
MW405.49 g/mol
LogP3.09
Rot. Bonds6

About 1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 42556825) has the molecular formula C22H29F2N3O2 and a molecular weight of 405.49 g/mol. Its IUPAC name is 1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID42556825
Molecular FormulaC22H29F2N3O2
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCC[C@@](CO)(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C22H29F2N3O2/c1-15-19(16(2)26(3)25-15)7-8-21(29)27-10-4-9-22(13-27,14-28)12-17-5-6-18(23)11-20(17)24/h5-6,11,28H,4,7-10,12-14H2,1-3H3/t22-/m1/s1
InChIKeyYRDSEQWLHJYCGC-JOCHJYFZSA-N
XLogP3.09
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(furan-3-yl)methanone
CID 42095499
1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 136532750
1-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pentane-1,4-dione
CID 45176565
1-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 42358459
3-methyl-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 131905488
[(3S)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]methanol
CID 95190698
1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 74231837
1-(5-benzyl-1,5-diazacycloundec-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 133067978
1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one
CID 45208804
1-(2-chloro-4-fluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one
CID 105088436
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 38765548
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methoxy-4-oxobutanoyl)piperidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 42556825) is 1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CCC[C@@](CO)(Cc2ccc(F)cc2F)C1.
What is the InChIKey of 1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is YRDSEQWLHJYCGC-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H29F2N3O2/c1-15-19(16(2)26(3)25-15)7-8-21(29)27-10-4-9-22(13-27,14-28)12-17-5-6-18(23)11-20(17)24/h5-6,11,28H,4,7-10,12-14H2,1-3H3/t22-/m1/s1.
What are the key properties of 1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 405.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 42556825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).