N-[[3-fluoro-4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide

C22H20F4N4O2 — CID 171831918

IUPACN-[[3-fluoro-4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide
SMILESO=C(N1CCOCC1)N(Cc1ccc(C2=NN=C(C(F)(F)F)C2)c(F)c1)c1ccccc1
InChIInChI=1S/C22H20F4N4O2/c23-18-12-15(6-7-17(18)19-13-20(28-27-19)22(24,25)26)14-30(16-4-2-1-3-5-16)21(31)29-8-10-32-11-9-29/h1-7,12H,8-11,13-14H2
InChIKeyDOCMLXWKYNEDHC-UHFFFAOYSA-N
MW448.42 g/mol
LogP4.40
Rot. Bonds4

About N-[[3-fluoro-4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide

N-[[3-fluoro-4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide (PubChem CID 171831918) has the molecular formula C22H20F4N4O2 and a molecular weight of 448.42 g/mol. Its IUPAC name is N-[[3-fluoro-4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide
PubChem CID171831918
Molecular FormulaC22H20F4N4O2
Molecular Weight448.42 g/mol
Exact Mass448.15
IUPAC NameN-[[3-fluoro-4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide
SMILESO=C(N1CCOCC1)N(Cc1ccc(C2=NN=C(C(F)(F)F)C2)c(F)c1)c1ccccc1
InChIInChI=1S/C22H20F4N4O2/c23-18-12-15(6-7-17(18)19-13-20(28-27-19)22(24,25)26)14-30(16-4-2-1-3-5-16)21(31)29-8-10-32-11-9-29/h1-7,12H,8-11,13-14H2
InChIKeyDOCMLXWKYNEDHC-UHFFFAOYSA-N
XLogP4.40
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide?
The IUPAC name of N-[[3-fluoro-4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide (CID 171831918) is N-[[3-fluoro-4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide.
What is the SMILES notation for N-[[3-fluoro-4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide?
The canonical SMILES for N-[[3-fluoro-4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide is O=C(N1CCOCC1)N(Cc1ccc(C2=NN=C(C(F)(F)F)C2)c(F)c1)c1ccccc1.
What is the InChIKey of N-[[3-fluoro-4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide?
The InChIKey is DOCMLXWKYNEDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O2/c23-18-12-15(6-7-17(18)19-13-20(28-27-19)22(24,25)26)14-30(16-4-2-1-3-5-16)21(31)29-8-10-32-11-9-29/h1-7,12H,8-11,13-14H2.
What are the key properties of N-[[3-fluoro-4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide?
N-[[3-fluoro-4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide has a molecular weight of 448.42 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide is sourced from PubChem (CID 171831918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).