[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 4-chlorobenzoate

C17H12Cl2F3N3O2 — CID 4266988

IUPAC[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 4-chlorobenzoate
SMILESN#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl2F3N3O2/c18-12-3-1-10(2-4-12)16(26)27-13(5-6-23)9-25-15-14(19)7-11(8-24-15)17(20,21)22/h1-4,7-8,13H,5,9H2,(H,24,25)
InChIKeyBCGBQUPVMUGVOU-UHFFFAOYSA-N
MW418.20 g/mol
LogP4.96
Rot. Bonds6

About [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 4-chlorobenzoate

[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 4-chlorobenzoate (PubChem CID 4266988) has the molecular formula C17H12Cl2F3N3O2 and a molecular weight of 418.20 g/mol. Its IUPAC name is [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 4-chlorobenzoate
PubChem CID4266988
Molecular FormulaC17H12Cl2F3N3O2
Molecular Weight418.20 g/mol
Exact Mass417.03
IUPAC Name[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 4-chlorobenzoate
SMILESN#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl2F3N3O2/c18-12-3-1-10(2-4-12)16(26)27-13(5-6-23)9-25-15-14(19)7-11(8-24-15)17(20,21)22/h1-4,7-8,13H,5,9H2,(H,24,25)
InChIKeyBCGBQUPVMUGVOU-UHFFFAOYSA-N
XLogP4.96
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.20
LogP ≤ 54.96
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] 4-chlorobenzoate?
The IUPAC name of [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 4-chlorobenzoate (CID 4266988) is [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 4-chlorobenzoate.
What is the SMILES notation for [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 4-chlorobenzoate?
The canonical SMILES for [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 4-chlorobenzoate is N#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 4-chlorobenzoate?
The InChIKey is BCGBQUPVMUGVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3N3O2/c18-12-3-1-10(2-4-12)16(26)27-13(5-6-23)9-25-15-14(19)7-11(8-24-15)17(20,21)22/h1-4,7-8,13H,5,9H2,(H,24,25).
What are the key properties of [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 4-chlorobenzoate?
[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 4-chlorobenzoate has a molecular weight of 418.20 g/mol, XLogP of 4.96, 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] 4-chlorobenzoate is sourced from PubChem (CID 4266988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).