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

C19H25F3N2O2 — CID 91921235

IUPAC1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC([C@@H]2CN(Cc3cc(F)c(F)c(F)c3)C[C@H]2CO)CC1
InChIInChI=1S/C19H25F3N2O2/c1-12(26)24-4-2-14(3-5-24)16-10-23(9-15(16)11-25)8-13-6-17(20)19(22)18(21)7-13/h6-7,14-16,25H,2-5,8-11H2,1H3/t15-,16-/m0/s1
InChIKeyLCRRRBZLAIANGI-HOTGVXAUSA-N
MW370.42 g/mol
LogP2.40
Rot. Bonds4

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

1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone (PubChem CID 91921235) 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-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone
PubChem CID91921235
Molecular FormulaC19H25F3N2O2
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Name1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC([C@@H]2CN(Cc3cc(F)c(F)c(F)c3)C[C@H]2CO)CC1
InChIInChI=1S/C19H25F3N2O2/c1-12(26)24-4-2-14(3-5-24)16-10-23(9-15(16)11-25)8-13-6-17(20)19(22)18(21)7-13/h6-7,14-16,25H,2-5,8-11H2,1H3/t15-,16-/m0/s1
InChIKeyLCRRRBZLAIANGI-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_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-Benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenyl)ethanone
CID 91924993
(S)-1-[(p-fluorophenyl)methyl]-4-(hydroxymethyl)-2-pyrrolidinone
CID 42259422
2-(3,4-Difluorobenzyl)-8-(3-hydroxypropyl)-2,8-diazaspiro[4.5]decan-3-one
CID 70718496
[(3R*,4R*)-1-(3-fluorobenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70724787
(3R*,4R*)-N-(2-fluorobenzyl)-3-(hydroxymethyl)-4-(1-piperidinylmethyl)-1-pyrrolidinecarboxamide
CID 72895815
{9-(3-fluorobenzyl)-3-[(3E)-pent-3-enoyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol
CID 74237911
[1-(3,5-Difluorobenzyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
CID 91763156
[1-(2-Fluorobenzyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
CID 91787813
1-(4-{1-[(2,4,5-Trifluorophenyl)methyl]pyrrolidin-3-YL}piperidin-1-YL)ethan-1-one
CID 91910175
1-[4-(Methoxymethyl)-8-[(2,4,5-trifluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-YL]ethan-1-one
CID 91910551
(3,4-difluorophenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone
CID 91921182
(4-{1-[(3-Fluorophenyl)methyl]piperidin-4-YL}pyrrolidin-3-YL)methanol
CID 91921207

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone (CID 91921235) is 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC([C@@H]2CN(Cc3cc(F)c(F)c(F)c3)C[C@H]2CO)CC1.
What is the InChIKey of 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The InChIKey is LCRRRBZLAIANGI-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H25F3N2O2/c1-12(26)24-4-2-14(3-5-24)16-10-23(9-15(16)11-25)8-13-6-17(20)19(22)18(21)7-13/h6-7,14-16,25H,2-5,8-11H2,1H3/t15-,16-/m0/s1.
What are the key properties of 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone?
1-[4-[(3S,4S)-4-(hydroxymethyl)-1-[(3,4,5-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-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 91921235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).