[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone

C23H32F2N2O2 — CID 42304355

IUPAC[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
SMILESO=C(C1CCC(O)CC1)N1CC[C@H](C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C23H32F2N2O2/c24-21-3-1-2-19(22(21)25)14-26-11-8-16(9-12-26)18-10-13-27(15-18)23(29)17-4-6-20(28)7-5-17/h1-3,16-18,20,28H,4-15H2/t17?,18-,20?/m0/s1
InChIKeyUCCFHIDCRPXHGE-FDYSRKEFSA-N
MW406.52 g/mol
LogP3.58
Rot. Bonds4

About [(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone

[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone (PubChem CID 42304355) has the molecular formula C23H32F2N2O2 and a molecular weight of 406.52 g/mol. Its IUPAC name is [(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone.

Molecular Properties

Compound Name[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
PubChem CID42304355
Molecular FormulaC23H32F2N2O2
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
SMILESO=C(C1CCC(O)CC1)N1CC[C@H](C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C23H32F2N2O2/c24-21-3-1-2-19(22(21)25)14-26-11-8-16(9-12-26)18-10-13-27(15-18)23(29)17-4-6-20(28)7-5-17/h1-3,16-18,20,28H,4-15H2/t17?,18-,20?/m0/s1
InChIKeyUCCFHIDCRPXHGE-FDYSRKEFSA-N
XLogP3.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopentyl-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]methanone
CID 42307382
(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide
CID 25376872
3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide
CID 45202534
[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 45180036
N-[2-[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 42214232
[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 25376236
methyl 5-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-5-oxopentanoate
CID 25490723
1-[(2,3-difluorophenyl)methyl]-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]piperidine
CID 42392649
[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone
CID 42341549
1-[4-[(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
CID 91921242
(4-hydroxycyclohexyl)-[4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone
CID 42287691
[(4aR,8aR)-7-[(2,3-difluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72853574

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone?
The IUPAC name of [(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone (CID 42304355) is [(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone.
What is the SMILES notation for [(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone?
The canonical SMILES for [(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone is O=C(C1CCC(O)CC1)N1CC[C@H](C2CCN(Cc3cccc(F)c3F)CC2)C1.
What is the InChIKey of [(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone?
The InChIKey is UCCFHIDCRPXHGE-FDYSRKEFSA-N. The full InChI is InChI=1S/C23H32F2N2O2/c24-21-3-1-2-19(22(21)25)14-26-11-8-16(9-12-26)18-10-13-27(15-18)23(29)17-4-6-20(28)7-5-17/h1-3,16-18,20,28H,4-15H2/t17?,18-,20?/m0/s1.
What are the key properties of [(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone?
[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone has a molecular weight of 406.52 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone is sourced from PubChem (CID 42304355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).