N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine

C20H23Cl2F3N4OS — CID 22322236

IUPACN-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCSc1nc(NCCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H23Cl2F3N4OS/c1-31-19-27-17(20(23,24)25)12-18(28-19)26-7-2-8-29-9-5-13(6-10-29)30-14-3-4-15(21)16(22)11-14/h3-4,11-13H,2,5-10H2,1H3,(H,26,27,28)
InChIKeyYWBQKEHSNGDHKJ-UHFFFAOYSA-N
MW495.40 g/mol
LogP5.87
Rot. Bonds8

About N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine

N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 22322236) has the molecular formula C20H23Cl2F3N4OS and a molecular weight of 495.40 g/mol. Its IUPAC name is N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID22322236
Molecular FormulaC20H23Cl2F3N4OS
Molecular Weight495.40 g/mol
Exact Mass494.09
IUPAC NameN-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCSc1nc(NCCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H23Cl2F3N4OS/c1-31-19-27-17(20(23,24)25)12-18(28-19)26-7-2-8-29-9-5-13(6-10-29)30-14-3-4-15(21)16(22)11-14/h3-4,11-13H,2,5-10H2,1H3,(H,26,27,28)
InChIKeyYWBQKEHSNGDHKJ-UHFFFAOYSA-N
XLogP5.87
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.40
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-Dichlorophenoxy)-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol
CID 2796061
(2S)-1-(3,4-dichlorophenoxy)-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol
CID 25769104
2-(3-chlorophenoxy)-N-(1-(2-methyl-6-(trifluoromethyl)pyrimidin-4-yl)piperidin-4-yl)propanamide
CID 91631482
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
N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 22322402
2-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine
CID 23562945
(2R)-1-(3,4-dichlorophenoxy)-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol
CID 25769102
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 78840182
(2S)-2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide
CID 100736408
(2R)-2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide
CID 100736416
4-(3,4-dichlorophenoxy)-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566404

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine (CID 22322236) is N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine is CSc1nc(NCCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is YWBQKEHSNGDHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2F3N4OS/c1-31-19-27-17(20(23,24)25)12-18(28-19)26-7-2-8-29-9-5-13(6-10-29)30-14-3-4-15(21)16(22)11-14/h3-4,11-13H,2,5-10H2,1H3,(H,26,27,28).
What are the key properties of N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine?
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 495.40 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 22322236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).