[2-methyl-6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]methanamine

C18H17Cl3F3N3 — CID 87158597

IUPAC[2-methyl-6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]methanamine
SMILESCc1nc(N2CCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1CN
InChIInChI=1S/C18H17Cl3F3N3/c1-10-11(8-25)2-3-15(26-10)27-5-4-17(9-27,18(22,23)24)12-6-13(19)16(21)14(20)7-12/h2-3,6-7H,4-5,8-9,25H2,1H3
InChIKeyWZYGOFAUISYDFI-UHFFFAOYSA-N
MW438.71 g/mol
LogP5.52
Rot. Bonds3

About [2-methyl-6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]methanamine

[2-methyl-6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]methanamine (PubChem CID 87158597) has the molecular formula C18H17Cl3F3N3 and a molecular weight of 438.71 g/mol. Its IUPAC name is [2-methyl-6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]methanamine.

Molecular Properties

Compound Name[2-methyl-6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]methanamine
PubChem CID87158597
Molecular FormulaC18H17Cl3F3N3
Molecular Weight438.71 g/mol
Exact Mass437.04
IUPAC Name[2-methyl-6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]methanamine
SMILESCc1nc(N2CCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1CN
InChIInChI=1S/C18H17Cl3F3N3/c1-10-11(8-25)2-3-15(26-10)27-5-4-17(9-27,18(22,23)24)12-6-13(19)16(21)14(20)7-12/h2-3,6-7H,4-5,8-9,25H2,1H3
InChIKeyWZYGOFAUISYDFI-UHFFFAOYSA-N
XLogP5.52
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.71
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]methanamine?
The IUPAC name of [2-methyl-6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]methanamine (CID 87158597) is [2-methyl-6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]methanamine.
What is the SMILES notation for [2-methyl-6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]methanamine?
The canonical SMILES for [2-methyl-6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]methanamine is Cc1nc(N2CCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1CN.
What is the InChIKey of [2-methyl-6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]methanamine?
The InChIKey is WZYGOFAUISYDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3F3N3/c1-10-11(8-25)2-3-15(26-10)27-5-4-17(9-27,18(22,23)24)12-6-13(19)16(21)14(20)7-12/h2-3,6-7H,4-5,8-9,25H2,1H3.
What are the key properties of [2-methyl-6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]methanamine?
[2-methyl-6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]methanamine has a molecular weight of 438.71 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]methanamine is sourced from PubChem (CID 87158597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).