[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C19H25F3N2O2 — CID 133116434

IUPAC[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1C[C@@H](CO)[C@@H](CN2CCCCC2)C1
InChIInChI=1S/C19H25F3N2O2/c20-19(21,22)17-7-3-2-6-16(17)18(26)24-11-14(15(12-24)13-25)10-23-8-4-1-5-9-23/h2-3,6-7,14-15,25H,1,4-5,8-13H2/t14-,15-/m0/s1
InChIKeyRHXPGVPBNQKOSA-GJZGRUSLSA-N
MW370.42 g/mol
LogP2.87
Rot. Bonds4

About [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 133116434) has the molecular formula C19H25F3N2O2 and a molecular weight of 370.42 g/mol. Its IUPAC name is [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID133116434
Molecular FormulaC19H25F3N2O2
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Name[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1C[C@@H](CO)[C@@H](CN2CCCCC2)C1
InChIInChI=1S/C19H25F3N2O2/c20-19(21,22)17-7-3-2-6-16(17)18(26)24-11-14(15(12-24)13-25)10-23-8-4-1-5-9-23/h2-3,6-7,14-15,25H,1,4-5,8-13H2/t14-,15-/m0/s1
InChIKeyRHXPGVPBNQKOSA-GJZGRUSLSA-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 [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 70272512
[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 133122748
(3R)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 51518671
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 70705274
1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63006620
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 70765948
[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(3-methoxy-2-methylphenyl)methanone
CID 70705185
(3-chloro-2-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70759657
(3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70776681
methyl (3R)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylate
CID 97355286
(3-chloro-2-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 70713744
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 70774274

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 133116434) is [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1C[C@@H](CO)[C@@H](CN2CCCCC2)C1.
What is the InChIKey of [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is RHXPGVPBNQKOSA-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H25F3N2O2/c20-19(21,22)17-7-3-2-6-16(17)18(26)24-11-14(15(12-24)13-25)10-23-8-4-1-5-9-23/h2-3,6-7,14-15,25H,1,4-5,8-13H2/t14-,15-/m0/s1.
What are the key properties of [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[2-(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 [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 133116434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).