1-[(3R)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine

C26H31FN4O — CID 42383723

IUPAC1-[(3R)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine
SMILESCN(Cc1ccc(Oc2ncccn2)cc1)C[C@H]1CCCN(CCc2ccccc2F)C1
InChIInChI=1S/C26H31FN4O/c1-30(18-21-9-11-24(12-10-21)32-26-28-14-5-15-29-26)19-22-6-4-16-31(20-22)17-13-23-7-2-3-8-25(23)27/h2-3,5,7-12,14-15,22H,4,6,13,16-20H2,1H3/t22-/m1/s1
InChIKeyIKVAVGQWIKQJNS-JOCHJYFZSA-N
MW434.56 g/mol
LogP4.79
Rot. Bonds9

About 1-[(3R)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine

1-[(3R)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine (PubChem CID 42383723) has the molecular formula C26H31FN4O and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-[(3R)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[(3R)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine
PubChem CID42383723
Molecular FormulaC26H31FN4O
Molecular Weight434.56 g/mol
Exact Mass434.25
IUPAC Name1-[(3R)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine
SMILESCN(Cc1ccc(Oc2ncccn2)cc1)C[C@H]1CCCN(CCc2ccccc2F)C1
InChIInChI=1S/C26H31FN4O/c1-30(18-21-9-11-24(12-10-21)32-26-28-14-5-15-29-26)19-22-6-4-16-31(20-22)17-13-23-7-2-3-8-25(23)27/h2-3,5,7-12,14-15,22H,4,6,13,16-20H2,1H3/t22-/m1/s1
InChIKeyIKVAVGQWIKQJNS-JOCHJYFZSA-N
XLogP4.79
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine
CID 42522169
N-benzyl-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 23723586
1-[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine
CID 97281987
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-(quinolin-8-ylmethyl)methanamine
CID 45168179
1-[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-[[5-(methoxymethyl)furan-2-yl]methyl]-N-methylmethanamine
CID 45209714
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
N-[[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-3-pyridin-2-ylpropanamide
CID 25278684
2-[[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-5-methoxy-1H-pyridin-4-one
CID 72877232
1-[(3R)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine
CID 42100663
2-[(3R)-3-[[benzyl(methyl)amino]methyl]piperidin-1-yl]ethanamine
CID 96554163
3-(2-fluorophenyl)-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylpropanamide
CID 42402093

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine?
The IUPAC name of 1-[(3R)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine (CID 42383723) is 1-[(3R)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-[(3R)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine?
The canonical SMILES for 1-[(3R)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine is CN(Cc1ccc(Oc2ncccn2)cc1)C[C@H]1CCCN(CCc2ccccc2F)C1.
What is the InChIKey of 1-[(3R)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine?
The InChIKey is IKVAVGQWIKQJNS-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H31FN4O/c1-30(18-21-9-11-24(12-10-21)32-26-28-14-5-15-29-26)19-22-6-4-16-31(20-22)17-13-23-7-2-3-8-25(23)27/h2-3,5,7-12,14-15,22H,4,6,13,16-20H2,1H3/t22-/m1/s1.
What are the key properties of 1-[(3R)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine?
1-[(3R)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine has a molecular weight of 434.56 g/mol, XLogP of 4.79, 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-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine is sourced from PubChem (CID 42383723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).