(4S)-4-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one

C19H25N5O — CID 125165477

IUPAC(4S)-4-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one
SMILESCc1nc(C2CCN(C[C@@H]3CC(=O)N(c4ccccc4)C3)CC2)n[nH]1
InChIInChI=1S/C19H25N5O/c1-14-20-19(22-21-14)16-7-9-23(10-8-16)12-15-11-18(25)24(13-15)17-5-3-2-4-6-17/h2-6,15-16H,7-13H2,1H3,(H,20,21,22)/t15-/m0/s1
InChIKeyGTDMBGZTKHQNLJ-HNNXBMFYSA-N
MW339.44 g/mol
LogP2.35
Rot. Bonds4

About (4S)-4-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one

(4S)-4-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one (PubChem CID 125165477) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is (4S)-4-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one
PubChem CID125165477
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name(4S)-4-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one
SMILESCc1nc(C2CCN(C[C@@H]3CC(=O)N(c4ccccc4)C3)CC2)n[nH]1
InChIInChI=1S/C19H25N5O/c1-14-20-19(22-21-14)16-7-9-23(10-8-16)12-15-11-18(25)24(13-15)17-5-3-2-4-6-17/h2-6,15-16H,7-13H2,1H3,(H,20,21,22)/t15-/m0/s1
InChIKeyGTDMBGZTKHQNLJ-HNNXBMFYSA-N
XLogP2.35
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-[[4-(3-hydroxyphenyl)piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one
CID 125156440
4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one
CID 118786117
(4R)-1-phenyl-4-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]pyrrolidin-2-one
CID 125173786
4-[[4-[3-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one
CID 137439534
4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-phenylpyrrolidin-2-one
CID 118779442
1-[2-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]-4-phenylpiperazine
CID 124750539
(4S)-1-phenyl-4-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]pyrrolidin-2-one
CID 125156467
2-[2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 77088349
formic acid;3-methyl-N-[[1-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]furan-2-carboxamide
CID 154912824
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
2-[4-[[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide
CID 125171216
4-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-2-phenyl-1,3-oxazole
CID 74231613

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one?
The IUPAC name of (4S)-4-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one (CID 125165477) is (4S)-4-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one?
The canonical SMILES for (4S)-4-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one is Cc1nc(C2CCN(C[C@@H]3CC(=O)N(c4ccccc4)C3)CC2)n[nH]1.
What is the InChIKey of (4S)-4-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one?
The InChIKey is GTDMBGZTKHQNLJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N5O/c1-14-20-19(22-21-14)16-7-9-23(10-8-16)12-15-11-18(25)24(13-15)17-5-3-2-4-6-17/h2-6,15-16H,7-13H2,1H3,(H,20,21,22)/t15-/m0/s1.
What are the key properties of (4S)-4-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one?
(4S)-4-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one has a molecular weight of 339.44 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 125165477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).