N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-2-methylpropan-2-amine

C21H26F4N4O — CID 118958659

IUPACN-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC1CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C21H26F4N4O/c1-20(2,3)26-13-14-7-9-29(10-8-14)19-27-17(21(23,24)25)12-18(28-19)30-16-6-4-5-15(22)11-16/h4-6,11-12,14,26H,7-10,13H2,1-3H3
InChIKeyNLSDTBPLHGRUQD-UHFFFAOYSA-N
MW426.46 g/mol
LogP5.03
Rot. Bonds5

About N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-2-methylpropan-2-amine

N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 118958659) has the molecular formula C21H26F4N4O and a molecular weight of 426.46 g/mol. Its IUPAC name is N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID118958659
Molecular FormulaC21H26F4N4O
Molecular Weight426.46 g/mol
Exact Mass426.20
IUPAC NameN-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC1CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C21H26F4N4O/c1-20(2,3)26-13-14-7-9-29(10-8-14)19-27-17(21(23,24)25)12-18(28-19)30-16-6-4-5-15(22)11-16/h4-6,11-12,14,26H,7-10,13H2,1-3H3
InChIKeyNLSDTBPLHGRUQD-UHFFFAOYSA-N
XLogP5.03
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.46
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 175935651
3-[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]-2,2-dimethylpropanamide
CID 175935653
N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrol-3-yl]methyl]cyclopropanamine
CID 118958758
3-[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]propanamide
CID 175935652
6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 135129019
9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride
CID 118960498
6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-4-one
CID 130402896
3-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]azetidine-1-carboxylic acid
CID 118958727
3-[(cyclopropylamino)methyl]-1-[4-(3-methylphenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 148997205
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylpropan-2-amine
CID 62593105
N-[[1-(2-bromo-4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methylpropan-2-amine
CID 62512249
N-[2-(4-ethyl-3-methylpiperidin-4-yl)ethyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-amine
CID 118974504

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-2-methylpropan-2-amine (CID 118958659) is N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCC1CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is NLSDTBPLHGRUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F4N4O/c1-20(2,3)26-13-14-7-9-29(10-8-14)19-27-17(21(23,24)25)12-18(28-19)30-16-6-4-5-15(22)11-16/h4-6,11-12,14,26H,7-10,13H2,1-3H3.
What are the key properties of N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-2-methylpropan-2-amine?
N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 426.46 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 118958659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).