4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-[4-(trifluoromethyl)phenyl]benzamide

C28H21ClF6N4O2 — CID 87087862

IUPAC4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESCC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H21ClF6N4O2/c1-16(17-5-7-18(8-6-17)26(41)37-21-11-9-19(10-12-21)27(30,31)32)25(40)36-15-23-14-24(28(33,34)35)38-39(23)22-4-2-3-20(29)13-22/h2-14,16H,15H2,1H3,(H,36,40)(H,37,41)
InChIKeyKGVOUZMWNYEUSC-UHFFFAOYSA-N
MW594.94 g/mol
LogP7.24
Rot. Bonds7

About 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-[4-(trifluoromethyl)phenyl]benzamide

4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 87087862) has the molecular formula C28H21ClF6N4O2 and a molecular weight of 594.94 g/mol. Its IUPAC name is 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID87087862
Molecular FormulaC28H21ClF6N4O2
Molecular Weight594.94 g/mol
Exact Mass594.13
IUPAC Name4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESCC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H21ClF6N4O2/c1-16(17-5-7-18(8-6-17)26(41)37-21-11-9-19(10-12-21)27(30,31)32)25(40)36-15-23-14-24(28(33,34)35)38-39(23)22-4-2-3-20(29)13-22/h2-14,16H,15H2,1H3,(H,36,40)(H,37,41)
InChIKeyKGVOUZMWNYEUSC-UHFFFAOYSA-N
XLogP7.24
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.94
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-[4-(trifluoromethyl)phenyl]benzamide (CID 87087862) is 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-[4-(trifluoromethyl)phenyl]benzamide is CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KGVOUZMWNYEUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF6N4O2/c1-16(17-5-7-18(8-6-17)26(41)37-21-11-9-19(10-12-21)27(30,31)32)25(40)36-15-23-14-24(28(33,34)35)38-39(23)22-4-2-3-20(29)13-22/h2-14,16H,15H2,1H3,(H,36,40)(H,37,41).
What are the key properties of 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-[4-(trifluoromethyl)phenyl]benzamide?
4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 594.94 g/mol, XLogP of 7.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 87087862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).