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

C27H21ClF4N4O2 — CID 66644132

IUPAC4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)benzamide
SMILESCC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C27H21ClF4N4O2/c1-16(17-5-7-18(8-6-17)26(38)34-21-11-9-20(29)10-12-21)25(37)33-15-23-14-24(27(30,31)32)35-36(23)22-4-2-3-19(28)13-22/h2-14,16H,15H2,1H3,(H,33,37)(H,34,38)
InChIKeyDNULSHLINXOLAT-UHFFFAOYSA-N
MW544.94 g/mol
LogP6.36
Rot. Bonds7

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

4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)benzamide (PubChem CID 66644132) has the molecular formula C27H21ClF4N4O2 and a molecular weight of 544.94 g/mol. Its IUPAC name is 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)benzamide
PubChem CID66644132
Molecular FormulaC27H21ClF4N4O2
Molecular Weight544.94 g/mol
Exact Mass544.13
IUPAC Name4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)benzamide
SMILESCC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C27H21ClF4N4O2/c1-16(17-5-7-18(8-6-17)26(38)34-21-11-9-20(29)10-12-21)25(37)33-15-23-14-24(27(30,31)32)35-36(23)22-4-2-3-19(28)13-22/h2-14,16H,15H2,1H3,(H,33,37)(H,34,38)
InChIKeyDNULSHLINXOLAT-UHFFFAOYSA-N
XLogP6.36
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.94
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-fluorophenyl)benzamide?
The IUPAC name of 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)benzamide (CID 66644132) is 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)benzamide is CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(C(=O)Nc2ccc(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-fluorophenyl)benzamide?
The InChIKey is DNULSHLINXOLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF4N4O2/c1-16(17-5-7-18(8-6-17)26(38)34-21-11-9-20(29)10-12-21)25(37)33-15-23-14-24(27(30,31)32)35-36(23)22-4-2-3-19(28)13-22/h2-14,16H,15H2,1H3,(H,33,37)(H,34,38).
What are the key properties of 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)benzamide?
4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)benzamide has a molecular weight of 544.94 g/mol, XLogP of 6.36, 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-fluorophenyl)benzamide is sourced from PubChem (CID 66644132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).