[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C19H25F3N2O2 — CID 70714436

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1
InChIInChI=1S/C19H25F3N2O2/c20-19(21,22)17-6-4-14(5-7-17)18(26)24-11-15(16(12-24)13-25)10-23-8-2-1-3-9-23/h4-7,15-16,25H,1-3,8-13H2/t15-,16-/m1/s1
InChIKeyDATZGOCXPNYSBU-HZPDHXFCSA-N
MW370.42 g/mol
LogP2.87
Rot. Bonds4

About [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 70714436) has the molecular formula C19H25F3N2O2 and a molecular weight of 370.42 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID70714436
Molecular FormulaC19H25F3N2O2
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1
InChIInChI=1S/C19H25F3N2O2/c20-19(21,22)17-6-4-14(5-7-17)18(26)24-11-15(16(12-24)13-25)10-23-8-2-1-3-9-23/h4-7,15-16,25H,1-3,8-13H2/t15-,16-/m1/s1
InChIKeyDATZGOCXPNYSBU-HZPDHXFCSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

4-Piperidinemethanol, 1-benzoyl-
CID 10262870
N-[(Oxolan-3-YL)methyl]-N-propyl-4-(trifluoromethyl)benzamide
CID 91915481
N-[(Oxolan-3-YL)methyl]-N-propyl-2-(trifluoromethyl)benzamide
CID 91915487
[1-(3-Fluorobenzoyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 662296
{4-[(3S,4S)-4-(hydroxymethyl)tetrahydro-1H-pyrrol-3-yl]piperidino}[4-(trifluoromethyl)phenyl]methanone
CID 91921183
[2-Benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl](2-fluorophenyl)methanone
CID 91924989
N-{1-[(3-Fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-YL}benzamide
CID 110202550
N-{1-[(3,5-Difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-YL}benzamide
CID 110202560
N-{1-[(2,4-Difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-YL}benzamide
CID 110202563
N-{1-[(4-Fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-YL}benzamide
CID 110202565
N-(p-octylbenzoyl)-piperidin-4-ol
CID 72735810
8-Benzoyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 168276682

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 70714436) is [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is DATZGOCXPNYSBU-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H25F3N2O2/c20-19(21,22)17-6-4-14(5-7-17)18(26)24-11-15(16(12-24)13-25)10-23-8-2-1-3-9-23/h4-7,15-16,25H,1-3,8-13H2/t15-,16-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 370.42 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 70714436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).