4-[[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C27H35FN4O — CID 28953395

IUPAC4-[[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(CN(C)CC2CCN(CCc3ccc(F)cc3)CC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H35FN4O/c1-21-26(27(33)32(30(21)3)25-7-5-4-6-8-25)20-29(2)19-23-14-17-31(18-15-23)16-13-22-9-11-24(28)12-10-22/h4-12,23H,13-20H2,1-3H3
InChIKeySBEJNQQUZXTLFA-UHFFFAOYSA-N
MW450.60 g/mol
LogP4.01
Rot. Bonds8

About 4-[[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 28953395) has the molecular formula C27H35FN4O and a molecular weight of 450.60 g/mol. Its IUPAC name is 4-[[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID28953395
Molecular FormulaC27H35FN4O
Molecular Weight450.60 g/mol
Exact Mass450.28
IUPAC Name4-[[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(CN(C)CC2CCN(CCc3ccc(F)cc3)CC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H35FN4O/c1-21-26(27(33)32(30(21)3)25-7-5-4-6-8-25)20-29(2)19-23-14-17-31(18-15-23)16-13-22-9-11-24(28)12-10-22/h4-12,23H,13-20H2,1-3H3
InChIKeySBEJNQQUZXTLFA-UHFFFAOYSA-N
XLogP4.01
TPSA33.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one with MolForge

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methylmethanamine
CID 26407576
N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methylmethanamine
CID 42241330
1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine
CID 25450190
4-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 50963780
2-chloro-4-[[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]phenol
CID 42461723
4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one
CID 153458876
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 56700615
1-(1-ethylpyrrolidin-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylmethanamine
CID 166673507
1,5-dimethyl-2-phenyl-4-(piperidin-1-ylmethyl)pyrazol-3-one
CID 11507500
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-(quinolin-2-ylmethyl)methanamine
CID 26396180
4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one
CID 162194402
2-[[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-3,5-dimethyl-1H-pyridin-4-one
CID 97281951

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 28953395) is 4-[[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(CN(C)CC2CCN(CCc3ccc(F)cc3)CC2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is SBEJNQQUZXTLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O/c1-21-26(27(33)32(30(21)3)25-7-5-4-6-8-25)20-29(2)19-23-14-17-31(18-15-23)16-13-22-9-11-24(28)12-10-22/h4-12,23H,13-20H2,1-3H3.
What are the key properties of 4-[[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 450.60 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 28953395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).