N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-(trifluoromethyl)pyrimidin-2-amine

C19H21Cl2F3N4O — CID 22322334

IUPACN-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1ccnc(NCCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C19H21Cl2F3N4O/c20-15-3-2-14(12-16(15)21)29-13-5-10-28(11-6-13)9-1-7-25-18-26-8-4-17(27-18)19(22,23)24/h2-4,8,12-13H,1,5-7,9-11H2,(H,25,26,27)
InChIKeyIUKWUWOTBICNEV-UHFFFAOYSA-N
MW449.30 g/mol
LogP5.15
Rot. Bonds7

About N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 22322334) has the molecular formula C19H21Cl2F3N4O and a molecular weight of 449.30 g/mol. Its IUPAC name is N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID22322334
Molecular FormulaC19H21Cl2F3N4O
Molecular Weight449.30 g/mol
Exact Mass448.10
IUPAC NameN-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1ccnc(NCCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C19H21Cl2F3N4O/c20-15-3-2-14(12-16(15)21)29-13-5-10-28(11-6-13)9-1-7-25-18-26-8-4-17(27-18)19(22,23)24/h2-4,8,12-13H,1,5-7,9-11H2,(H,25,26,27)
InChIKeyIUKWUWOTBICNEV-UHFFFAOYSA-N
XLogP5.15
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.30
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-Chlorophenoxy)-2-(2-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 1475725
4-[1-(4-Chlorophenoxy)ethyl]pyrimidin-2-amine
CID 4271606
2-(1-(6-(3-Chlorophenoxy)pyrimidin-4-yl)piperidin-4-yloxy)-5-fluoropyrimidin-4-amine
CID 25026493
2-(1-(6-(4-Chlorophenoxy)pyrimidin-4-yl)piperidin-4-yloxy)-5-fluoropyrimidin-4-amine
CID 25026689
1-(3,4-Dichlorophenoxy)-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol
CID 2796061
1-(3,4-Dichlorophenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol
CID 2795823
(2S)-1-(3,4-dichlorophenoxy)-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol
CID 25769104
1-(4-methylpyrimidin-2-yl)-N-(2-phenoxyethyl)piperidin-4-amine
CID 72004364
2-[2-(4-Chlorophenoxy)ethoxy]-4-(trifluoromethyl)pyrimidine
CID 172434475
(trans-3-{6-[4-(3-Chlorophenoxy)piperidin-1-yl]pyrimidin-4-yl}cyclobutyl)amine
CID 91768299
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 22322236
6-[3-[4-(3,4-Dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine
CID 22322350

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 22322334) is N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1ccnc(NCCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)n1.
What is the InChIKey of N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is IUKWUWOTBICNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2F3N4O/c20-15-3-2-14(12-16(15)21)29-13-5-10-28(11-6-13)9-1-7-25-18-26-8-4-17(27-18)19(22,23)24/h2-4,8,12-13H,1,5-7,9-11H2,(H,25,26,27).
What are the key properties of N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 449.30 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 22322334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).