N-[2-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-(trifluoromethyl)pyridine-2-carboxamide

C19H13ClF6N4O — CID 86707228

IUPACN-[2-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(NCCc1ccc(-n2ccc(C(F)(F)F)n2)cc1Cl)c1ncccc1C(F)(F)F
InChIInChI=1S/C19H13ClF6N4O/c20-14-10-12(30-9-6-15(29-30)19(24,25)26)4-3-11(14)5-8-28-17(31)16-13(18(21,22)23)2-1-7-27-16/h1-4,6-7,9-10H,5,8H2,(H,28,31)
InChIKeyBTNKZHPNYWPCCT-UHFFFAOYSA-N
MW462.78 g/mol
LogP4.93
Rot. Bonds5

About N-[2-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 86707228) has the molecular formula C19H13ClF6N4O and a molecular weight of 462.78 g/mol. Its IUPAC name is N-[2-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID86707228
Molecular FormulaC19H13ClF6N4O
Molecular Weight462.78 g/mol
Exact Mass462.07
IUPAC NameN-[2-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(NCCc1ccc(-n2ccc(C(F)(F)F)n2)cc1Cl)c1ncccc1C(F)(F)F
InChIInChI=1S/C19H13ClF6N4O/c20-14-10-12(30-9-6-15(29-30)19(24,25)26)4-3-11(14)5-8-28-17(31)16-13(18(21,22)23)2-1-7-27-16/h1-4,6-7,9-10H,5,8H2,(H,28,31)
InChIKeyBTNKZHPNYWPCCT-UHFFFAOYSA-N
XLogP4.93
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.78
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-(trifluoromethyl)pyridine-2-carboxamide (CID 86707228) is N-[2-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-(trifluoromethyl)pyridine-2-carboxamide is O=C(NCCc1ccc(-n2ccc(C(F)(F)F)n2)cc1Cl)c1ncccc1C(F)(F)F.
What is the InChIKey of N-[2-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is BTNKZHPNYWPCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF6N4O/c20-14-10-12(30-9-6-15(29-30)19(24,25)26)4-3-11(14)5-8-28-17(31)16-13(18(21,22)23)2-1-7-27-16/h1-4,6-7,9-10H,5,8H2,(H,28,31).
What are the key properties of N-[2-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 462.78 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 86707228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).