1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-(oxolan-2-ylmethyl)methanamine

C24H33FN4OS — CID 45176610

IUPAC1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-(oxolan-2-ylmethyl)methanamine
SMILESCSc1ncc(CN(CC2CCN(Cc3ccccc3F)CC2)CC2CCCO2)cn1
InChIInChI=1S/C24H33FN4OS/c1-31-24-26-13-20(14-27-24)16-29(18-22-6-4-12-30-22)15-19-8-10-28(11-9-19)17-21-5-2-3-7-23(21)25/h2-3,5,7,13-14,19,22H,4,6,8-12,15-18H2,1H3
InChIKeyBFVIPVINNKFXSH-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.23
Rot. Bonds9

About 1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-(oxolan-2-ylmethyl)methanamine

1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-(oxolan-2-ylmethyl)methanamine (PubChem CID 45176610) has the molecular formula C24H33FN4OS and a molecular weight of 444.62 g/mol. Its IUPAC name is 1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-(oxolan-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-(oxolan-2-ylmethyl)methanamine
PubChem CID45176610
Molecular FormulaC24H33FN4OS
Molecular Weight444.62 g/mol
Exact Mass444.24
IUPAC Name1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-(oxolan-2-ylmethyl)methanamine
SMILESCSc1ncc(CN(CC2CCN(Cc3ccccc3F)CC2)CC2CCCO2)cn1
InChIInChI=1S/C24H33FN4OS/c1-31-24-26-13-20(14-27-24)16-29(18-22-6-4-12-30-22)15-19-8-10-28(11-9-19)17-21-5-2-3-7-23(21)25/h2-3,5,7,13-14,19,22H,4,6,8-12,15-18H2,1H3
InChIKeyBFVIPVINNKFXSH-UHFFFAOYSA-N
XLogP4.23
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine
CID 97286454
2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]acetamide
CID 97273079
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]propan-2-amine
CID 25284076
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 72880001
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-methyl-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 45189592
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)-1-propylpiperidin-4-amine
CID 45218421
1-(1-cyclopentylpiperidin-4-yl)-N-[(2-fluorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine
CID 42567645
N-[(1-ethylimidazol-2-yl)methyl]-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]methanamine
CID 25286863
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-5-carboxamide
CID 97280461
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)but-3-enamide
CID 45171410
N-[[5-(methoxymethyl)furan-2-yl]methyl]-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)methanamine
CID 45202660
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 45208136

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-(oxolan-2-ylmethyl)methanamine?
The IUPAC name of 1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-(oxolan-2-ylmethyl)methanamine (CID 45176610) is 1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-(oxolan-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-(oxolan-2-ylmethyl)methanamine?
The canonical SMILES for 1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-(oxolan-2-ylmethyl)methanamine is CSc1ncc(CN(CC2CCN(Cc3ccccc3F)CC2)CC2CCCO2)cn1.
What is the InChIKey of 1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-(oxolan-2-ylmethyl)methanamine?
The InChIKey is BFVIPVINNKFXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4OS/c1-31-24-26-13-20(14-27-24)16-29(18-22-6-4-12-30-22)15-19-8-10-28(11-9-19)17-21-5-2-3-7-23(21)25/h2-3,5,7,13-14,19,22H,4,6,8-12,15-18H2,1H3.
What are the key properties of 1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-(oxolan-2-ylmethyl)methanamine?
1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-(oxolan-2-ylmethyl)methanamine has a molecular weight of 444.62 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-(oxolan-2-ylmethyl)methanamine is sourced from PubChem (CID 45176610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).