1-[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-N-methylmethanamine

C27H33FN4O — CID 42094947

IUPAC1-[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-N-methylmethanamine
SMILESCOc1ccc(-c2ncc(CN(C)C[C@H]3CCCN(CCc4ccc(F)cc4)C3)cn2)cc1
InChIInChI=1S/C27H33FN4O/c1-31(19-23-16-29-27(30-17-23)24-7-11-26(33-2)12-8-24)18-22-4-3-14-32(20-22)15-13-21-5-9-25(28)10-6-21/h5-12,16-17,22H,3-4,13-15,18-20H2,1-2H3/t22-/m1/s1
InChIKeyPOUFIBXGLVZLBS-JOCHJYFZSA-N
MW448.59 g/mol
LogP4.68
Rot. Bonds9

About 1-[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-N-methylmethanamine

1-[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-N-methylmethanamine (PubChem CID 42094947) has the molecular formula C27H33FN4O and a molecular weight of 448.59 g/mol. Its IUPAC name is 1-[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-N-methylmethanamine
PubChem CID42094947
Molecular FormulaC27H33FN4O
Molecular Weight448.59 g/mol
Exact Mass448.26
IUPAC Name1-[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-N-methylmethanamine
SMILESCOc1ccc(-c2ncc(CN(C)C[C@H]3CCCN(CCc4ccc(F)cc4)C3)cn2)cc1
InChIInChI=1S/C27H33FN4O/c1-31(19-23-16-29-27(30-17-23)24-7-11-26(33-2)12-8-24)18-22-4-3-14-32(20-22)15-13-21-5-9-25(28)10-6-21/h5-12,16-17,22H,3-4,13-15,18-20H2,1-2H3/t22-/m1/s1
InChIKeyPOUFIBXGLVZLBS-JOCHJYFZSA-N
XLogP4.68
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-N-methylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine
CID 42240373
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine
CID 45177698
N-[(2,4-difluorophenyl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 42392291
N-[(2,4-difluorophenyl)methyl]-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 45242143
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 45245761
N-[(1-ethylimidazol-2-yl)methyl]-1-[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 42517995
N-[(4-fluorophenyl)methyl]-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methylmethanamine
CID 26407576
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 45248888
N-ethyl-N-[[(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]methyl]ethanamine
CID 92590963
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-(quinolin-8-ylmethyl)methanamine
CID 45168179
1-[3-[[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenyl]ethanone
CID 25459452
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine
CID 42122231

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-N-methylmethanamine?
The IUPAC name of 1-[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-N-methylmethanamine (CID 42094947) is 1-[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-N-methylmethanamine.
What is the SMILES notation for 1-[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-N-methylmethanamine?
The canonical SMILES for 1-[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-N-methylmethanamine is COc1ccc(-c2ncc(CN(C)C[C@H]3CCCN(CCc4ccc(F)cc4)C3)cn2)cc1.
What is the InChIKey of 1-[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-N-methylmethanamine?
The InChIKey is POUFIBXGLVZLBS-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H33FN4O/c1-31(19-23-16-29-27(30-17-23)24-7-11-26(33-2)12-8-24)18-22-4-3-14-32(20-22)15-13-21-5-9-25(28)10-6-21/h5-12,16-17,22H,3-4,13-15,18-20H2,1-2H3/t22-/m1/s1.
What are the key properties of 1-[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-N-methylmethanamine?
1-[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-N-methylmethanamine has a molecular weight of 448.59 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-N-methylmethanamine is sourced from PubChem (CID 42094947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).