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

C18H19Cl2F3N4O — CID 22322402

IUPACN-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1ccnc(NCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C18H19Cl2F3N4O/c19-14-2-1-13(11-15(14)20)28-12-4-8-27(9-5-12)10-7-25-17-24-6-3-16(26-17)18(21,22)23/h1-3,6,11-12H,4-5,7-10H2,(H,24,25,26)
InChIKeyFVYCULJCSOBDLR-UHFFFAOYSA-N
MW435.28 g/mol
LogP4.76
Rot. Bonds6

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

N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 22322402) has the molecular formula C18H19Cl2F3N4O and a molecular weight of 435.28 g/mol. Its IUPAC name is N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID22322402
Molecular FormulaC18H19Cl2F3N4O
Molecular Weight435.28 g/mol
Exact Mass434.09
IUPAC NameN-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1ccnc(NCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C18H19Cl2F3N4O/c19-14-2-1-13(11-15(14)20)28-12-4-8-27(9-5-12)10-7-25-17-24-6-3-16(26-17)18(21,22)23/h1-3,6,11-12H,4-5,7-10H2,(H,24,25,26)
InChIKeyFVYCULJCSOBDLR-UHFFFAOYSA-N
XLogP4.76
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-Chlorophenoxy)-2-(2-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 1475725
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
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
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 22322334
6-[3-[4-(3,4-Dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine
CID 22322350
2-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine
CID 23562945
N-(3-chlorophenyl)-5-(phenoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 58168952
(3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 58683578

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 22322402) is N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1ccnc(NCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)n1.
What is the InChIKey of N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is FVYCULJCSOBDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2F3N4O/c19-14-2-1-13(11-15(14)20)28-12-4-8-27(9-5-12)10-7-25-17-24-6-3-16(26-17)18(21,22)23/h1-3,6,11-12H,4-5,7-10H2,(H,24,25,26).
What are the key properties of N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 435.28 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 22322402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).