N-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

C18H9F9N4O — CID 3835196

IUPACN-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccnc1-n1nc(C(F)(F)F)cc1C(F)(F)F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H9F9N4O/c19-16(20,21)10-4-1-3-9(7-10)15(32)29-11-5-2-6-28-14(11)31-13(18(25,26)27)8-12(30-31)17(22,23)24/h1-8H,(H,29,32)
InChIKeyJWNJFRWJLQKLOY-UHFFFAOYSA-N
MW468.28 g/mol
LogP5.58
Rot. Bonds3

About N-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 3835196) has the molecular formula C18H9F9N4O and a molecular weight of 468.28 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID3835196
Molecular FormulaC18H9F9N4O
Molecular Weight468.28 g/mol
Exact Mass468.06
IUPAC NameN-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccnc1-n1nc(C(F)(F)F)cc1C(F)(F)F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H9F9N4O/c19-16(20,21)10-4-1-3-9(7-10)15(32)29-11-5-2-6-28-14(11)31-13(18(25,26)27)8-12(30-31)17(22,23)24/h1-8H,(H,29,32)
InChIKeyJWNJFRWJLQKLOY-UHFFFAOYSA-N
XLogP5.58
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.28
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 3835196) is N-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccnc1-n1nc(C(F)(F)F)cc1C(F)(F)F)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JWNJFRWJLQKLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F9N4O/c19-16(20,21)10-4-1-3-9(7-10)15(32)29-11-5-2-6-28-14(11)31-13(18(25,26)27)8-12(30-31)17(22,23)24/h1-8H,(H,29,32).
What are the key properties of N-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 468.28 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 3835196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).