N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide

C21H14F9N3O2 — CID 54325630

IUPACN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
SMILESCOC(C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H14F9N3O2/c1-35-18(21(28,29)30,12-5-3-2-4-6-12)17(34)31-13-7-9-14(10-8-13)33-16(20(25,26)27)11-15(32-33)19(22,23)24/h2-11H,1H3,(H,31,34)
InChIKeySURZEFIGBPYIQC-UHFFFAOYSA-N
MW511.34 g/mol
LogP5.95
Rot. Bonds5

About N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide

N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide (PubChem CID 54325630) has the molecular formula C21H14F9N3O2 and a molecular weight of 511.34 g/mol. Its IUPAC name is N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide.

Molecular Properties

Compound NameN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
PubChem CID54325630
Molecular FormulaC21H14F9N3O2
Molecular Weight511.34 g/mol
Exact Mass511.09
IUPAC NameN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
SMILESCOC(C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H14F9N3O2/c1-35-18(21(28,29)30,12-5-3-2-4-6-12)17(34)31-13-7-9-14(10-8-13)33-16(20(25,26)27)11-15(32-33)19(22,23)24/h2-11H,1H3,(H,31,34)
InChIKeySURZEFIGBPYIQC-UHFFFAOYSA-N
XLogP5.95
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.34
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?
The IUPAC name of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide (CID 54325630) is N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide.
What is the SMILES notation for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?
The canonical SMILES for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide is COC(C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?
The InChIKey is SURZEFIGBPYIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F9N3O2/c1-35-18(21(28,29)30,12-5-3-2-4-6-12)17(34)31-13-7-9-14(10-8-13)33-16(20(25,26)27)11-15(32-33)19(22,23)24/h2-11H,1H3,(H,31,34).
What are the key properties of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide has a molecular weight of 511.34 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide is sourced from PubChem (CID 54325630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).