1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone

C19H25F3N2O2 — CID 91921238

IUPAC1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC([C@@H]2CN(Cc3cc(F)c(F)cc3F)C[C@H]2CO)CC1
InChIInChI=1S/C19H25F3N2O2/c1-12(26)24-4-2-13(3-5-24)16-10-23(9-15(16)11-25)8-14-6-18(21)19(22)7-17(14)20/h6-7,13,15-16,25H,2-5,8-11H2,1H3/t15-,16-/m0/s1
InChIKeyHNPHPNSPXLJJKI-HOTGVXAUSA-N
MW370.42 g/mol
LogP2.40
Rot. Bonds4

About 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone

1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone (PubChem CID 91921238) has the molecular formula C19H25F3N2O2 and a molecular weight of 370.42 g/mol. Its IUPAC name is 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone
PubChem CID91921238
Molecular FormulaC19H25F3N2O2
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Name1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC([C@@H]2CN(Cc3cc(F)c(F)cc3F)C[C@H]2CO)CC1
InChIInChI=1S/C19H25F3N2O2/c1-12(26)24-4-2-13(3-5-24)16-10-23(9-15(16)11-25)8-14-6-18(21)19(22)7-17(14)20/h6-7,13,15-16,25H,2-5,8-11H2,1H3/t15-,16-/m0/s1
InChIKeyHNPHPNSPXLJJKI-HOTGVXAUSA-N
XLogP2.40
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone (CID 91921238) is 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC([C@@H]2CN(Cc3cc(F)c(F)cc3F)C[C@H]2CO)CC1.
What is the InChIKey of 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The InChIKey is HNPHPNSPXLJJKI-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H25F3N2O2/c1-12(26)24-4-2-13(3-5-24)16-10-23(9-15(16)11-25)8-14-6-18(21)19(22)7-17(14)20/h6-7,13,15-16,25H,2-5,8-11H2,1H3/t15-,16-/m0/s1.
What are the key properties of 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone?
1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone has a molecular weight of 370.42 g/mol, XLogP of 2.40, 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)-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 91921238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).