N',3,3-trimethyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrolidine-1-carboximidamide

C16H24F3N5 — CID 111739126

IUPACN',3,3-trimethyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCNc1ncccc1C(F)(F)F)N1CCC(C)(C)C1
InChIInChI=1S/C16H24F3N5/c1-15(2)6-10-24(11-15)14(20-3)23-9-8-22-13-12(16(17,18)19)5-4-7-21-13/h4-5,7H,6,8-11H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyIQMPCWQQVTYUBC-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.82
Rot. Bonds4

About N',3,3-trimethyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrolidine-1-carboximidamide

N',3,3-trimethyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrolidine-1-carboximidamide (PubChem CID 111739126) has the molecular formula C16H24F3N5 and a molecular weight of 343.40 g/mol. Its IUPAC name is N',3,3-trimethyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN',3,3-trimethyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrolidine-1-carboximidamide
PubChem CID111739126
Molecular FormulaC16H24F3N5
Molecular Weight343.40 g/mol
Exact Mass343.20
IUPAC NameN',3,3-trimethyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCNc1ncccc1C(F)(F)F)N1CCC(C)(C)C1
InChIInChI=1S/C16H24F3N5/c1-15(2)6-10-24(11-15)14(20-3)23-9-8-22-13-12(16(17,18)19)5-4-7-21-13/h4-5,7H,6,8-11H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyIQMPCWQQVTYUBC-UHFFFAOYSA-N
XLogP2.82
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',3,3-trimethyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N',3,3-trimethyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrolidine-1-carboximidamide (CID 111739126) is N',3,3-trimethyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N',3,3-trimethyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N',3,3-trimethyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrolidine-1-carboximidamide is C/N=C(/NCCNc1ncccc1C(F)(F)F)N1CCC(C)(C)C1.
What is the InChIKey of N',3,3-trimethyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrolidine-1-carboximidamide?
The InChIKey is IQMPCWQQVTYUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N5/c1-15(2)6-10-24(11-15)14(20-3)23-9-8-22-13-12(16(17,18)19)5-4-7-21-13/h4-5,7H,6,8-11H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of N',3,3-trimethyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrolidine-1-carboximidamide?
N',3,3-trimethyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrolidine-1-carboximidamide has a molecular weight of 343.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',3,3-trimethyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111739126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).