2-chloro-N-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-6-fluorobenzamide

C19H17ClF4N2O — CID 86716319

IUPAC2-chloro-N-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-6-fluorobenzamide
SMILESO=C(NCC(CC1CC1)c1ccc(C(F)(F)F)nc1)c1c(F)cccc1Cl
InChIInChI=1S/C19H17ClF4N2O/c20-14-2-1-3-15(21)17(14)18(27)26-10-13(8-11-4-5-11)12-6-7-16(25-9-12)19(22,23)24/h1-3,6-7,9,11,13H,4-5,8,10H2,(H,26,27)
InChIKeySTCXIRZKWXHTIY-UHFFFAOYSA-N
MW400.80 g/mol
LogP5.21
Rot. Bonds6

About 2-chloro-N-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-6-fluorobenzamide

2-chloro-N-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-6-fluorobenzamide (PubChem CID 86716319) has the molecular formula C19H17ClF4N2O and a molecular weight of 400.80 g/mol. Its IUPAC name is 2-chloro-N-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-6-fluorobenzamide
PubChem CID86716319
Molecular FormulaC19H17ClF4N2O
Molecular Weight400.80 g/mol
Exact Mass400.10
IUPAC Name2-chloro-N-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-6-fluorobenzamide
SMILESO=C(NCC(CC1CC1)c1ccc(C(F)(F)F)nc1)c1c(F)cccc1Cl
InChIInChI=1S/C19H17ClF4N2O/c20-14-2-1-3-15(21)17(14)18(27)26-10-13(8-11-4-5-11)12-6-7-16(25-9-12)19(22,23)24/h1-3,6-7,9,11,13H,4-5,8,10H2,(H,26,27)
InChIKeySTCXIRZKWXHTIY-UHFFFAOYSA-N
XLogP5.21
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.80
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-6-fluorobenzamide (CID 86716319) is 2-chloro-N-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-6-fluorobenzamide is O=C(NCC(CC1CC1)c1ccc(C(F)(F)F)nc1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-N-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-6-fluorobenzamide?
The InChIKey is STCXIRZKWXHTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4N2O/c20-14-2-1-3-15(21)17(14)18(27)26-10-13(8-11-4-5-11)12-6-7-16(25-9-12)19(22,23)24/h1-3,6-7,9,11,13H,4-5,8,10H2,(H,26,27).
What are the key properties of 2-chloro-N-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-6-fluorobenzamide?
2-chloro-N-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-6-fluorobenzamide has a molecular weight of 400.80 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-6-fluorobenzamide is sourced from PubChem (CID 86716319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).