1-[4-[(3S,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone

C19H26ClFN2O2 — CID 91921237

IUPAC1-[4-[(3S,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC([C@@H]2CN(Cc3ccc(F)cc3Cl)C[C@H]2CO)CC1
InChIInChI=1S/C19H26ClFN2O2/c1-13(25)23-6-4-14(5-7-23)18-11-22(10-16(18)12-24)9-15-2-3-17(21)8-19(15)20/h2-3,8,14,16,18,24H,4-7,9-12H2,1H3/t16-,18-/m0/s1
InChIKeyYBSCLQUXYMRPJW-WMZOPIPTSA-N
MW368.88 g/mol
LogP2.78
Rot. Bonds4

About 1-[4-[(3S,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone

1-[4-[(3S,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone (PubChem CID 91921237) has the molecular formula C19H26ClFN2O2 and a molecular weight of 368.88 g/mol. Its IUPAC name is 1-[4-[(3S,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
PubChem CID91921237
Molecular FormulaC19H26ClFN2O2
Molecular Weight368.88 g/mol
Exact Mass368.17
IUPAC Name1-[4-[(3S,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC([C@@H]2CN(Cc3ccc(F)cc3Cl)C[C@H]2CO)CC1
InChIInChI=1S/C19H26ClFN2O2/c1-13(25)23-6-4-14(5-7-23)18-11-22(10-16(18)12-24)9-15-2-3-17(21)8-19(15)20/h2-3,8,14,16,18,24H,4-7,9-12H2,1H3/t16-,18-/m0/s1
InChIKeyYBSCLQUXYMRPJW-WMZOPIPTSA-N
XLogP2.78
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.88
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone (CID 91921237) is 1-[4-[(3S,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC([C@@H]2CN(Cc3ccc(F)cc3Cl)C[C@H]2CO)CC1.
What is the InChIKey of 1-[4-[(3S,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The InChIKey is YBSCLQUXYMRPJW-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H26ClFN2O2/c1-13(25)23-6-4-14(5-7-23)18-11-22(10-16(18)12-24)9-15-2-3-17(21)8-19(15)20/h2-3,8,14,16,18,24H,4-7,9-12H2,1H3/t16-,18-/m0/s1.
What are the key properties of 1-[4-[(3S,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone?
1-[4-[(3S,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone has a molecular weight of 368.88 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 91921237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).