[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-(trifluoromethyl)benzoate

C18H12ClF6N3O2 — CID 3777954

IUPAC[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-(trifluoromethyl)benzoate
SMILESN#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12ClF6N3O2/c19-14-7-12(18(23,24)25)8-27-15(14)28-9-13(4-5-26)30-16(29)10-2-1-3-11(6-10)17(20,21)22/h1-3,6-8,13H,4,9H2,(H,27,28)
InChIKeyLPCDLLVHBIQYEK-UHFFFAOYSA-N
MW451.75 g/mol
LogP5.32
Rot. Bonds6

About [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-(trifluoromethyl)benzoate

[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-(trifluoromethyl)benzoate (PubChem CID 3777954) has the molecular formula C18H12ClF6N3O2 and a molecular weight of 451.75 g/mol. Its IUPAC name is [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-(trifluoromethyl)benzoate
PubChem CID3777954
Molecular FormulaC18H12ClF6N3O2
Molecular Weight451.75 g/mol
Exact Mass451.05
IUPAC Name[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-(trifluoromethyl)benzoate
SMILESN#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12ClF6N3O2/c19-14-7-12(18(23,24)25)8-27-15(14)28-9-13(4-5-26)30-16(29)10-2-1-3-11(6-10)17(20,21)22/h1-3,6-8,13H,4,9H2,(H,27,28)
InChIKeyLPCDLLVHBIQYEK-UHFFFAOYSA-N
XLogP5.32
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.75
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-(trifluoromethyl)benzoate (CID 3777954) is [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-(trifluoromethyl)benzoate is N#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-(trifluoromethyl)benzoate?
The InChIKey is LPCDLLVHBIQYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF6N3O2/c19-14-7-12(18(23,24)25)8-27-15(14)28-9-13(4-5-26)30-16(29)10-2-1-3-11(6-10)17(20,21)22/h1-3,6-8,13H,4,9H2,(H,27,28).
What are the key properties of [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-(trifluoromethyl)benzoate?
[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-(trifluoromethyl)benzoate has a molecular weight of 451.75 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 3777954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).