[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine

C17H13Cl3F6N4 — CID 59453377

IUPAC[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine
SMILESNCc1cnc(N2CCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)nc1C(F)(F)F
InChIInChI=1S/C17H13Cl3F6N4/c18-10-3-9(4-11(19)12(10)20)15(17(24,25)26)1-2-30(7-15)14-28-6-8(5-27)13(29-14)16(21,22)23/h3-4,6H,1-2,5,7,27H2
InChIKeyWISLVDAKAPJAMA-UHFFFAOYSA-N
MW493.67 g/mol
LogP5.62
Rot. Bonds3

About [2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine

[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine (PubChem CID 59453377) has the molecular formula C17H13Cl3F6N4 and a molecular weight of 493.67 g/mol. Its IUPAC name is [2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine.

Molecular Properties

Compound Name[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine
PubChem CID59453377
Molecular FormulaC17H13Cl3F6N4
Molecular Weight493.67 g/mol
Exact Mass492.01
IUPAC Name[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine
SMILESNCc1cnc(N2CCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)nc1C(F)(F)F
InChIInChI=1S/C17H13Cl3F6N4/c18-10-3-9(4-11(19)12(10)20)15(17(24,25)26)1-2-30(7-15)14-28-6-8(5-27)13(29-14)16(21,22)23/h3-4,6H,1-2,5,7,27H2
InChIKeyWISLVDAKAPJAMA-UHFFFAOYSA-N
XLogP5.62
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.67
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine?
The IUPAC name of [2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine (CID 59453377) is [2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine.
What is the SMILES notation for [2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine?
The canonical SMILES for [2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine is NCc1cnc(N2CCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)nc1C(F)(F)F.
What is the InChIKey of [2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine?
The InChIKey is WISLVDAKAPJAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3F6N4/c18-10-3-9(4-11(19)12(10)20)15(17(24,25)26)1-2-30(7-15)14-28-6-8(5-27)13(29-14)16(21,22)23/h3-4,6H,1-2,5,7,27H2.
What are the key properties of [2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine?
[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine has a molecular weight of 493.67 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine is sourced from PubChem (CID 59453377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).