4-amino-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]benzamide

C33H28F3N5O2 — CID 118366026

IUPAC4-amino-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]benzamide
SMILESCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NC(=O)c3ccc(N)cc3)cc2)n1
InChIInChI=1S/C33H28F3N5O2/c1-38-31(42)19-16-28-20-30(23-4-2-21(3-5-23)22-6-10-25(11-7-22)33(34,35)36)41(40-28)29-17-14-27(15-18-29)39-32(43)24-8-12-26(37)13-9-24/h2-15,17-18,20H,16,19,37H2,1H3,(H,38,42)(H,39,43)
InChIKeyYCQASGVHWUWWAU-UHFFFAOYSA-N
MW583.61 g/mol
LogP6.74
Rot. Bonds8

About 4-amino-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]benzamide

4-amino-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]benzamide (PubChem CID 118366026) has the molecular formula C33H28F3N5O2 and a molecular weight of 583.61 g/mol. Its IUPAC name is 4-amino-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]benzamide
PubChem CID118366026
Molecular FormulaC33H28F3N5O2
Molecular Weight583.61 g/mol
Exact Mass583.22
IUPAC Name4-amino-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]benzamide
SMILESCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NC(=O)c3ccc(N)cc3)cc2)n1
InChIInChI=1S/C33H28F3N5O2/c1-38-31(42)19-16-28-20-30(23-4-2-21(3-5-23)22-6-10-25(11-7-22)33(34,35)36)41(40-28)29-17-14-27(15-18-29)39-32(43)24-8-12-26(37)13-9-24/h2-15,17-18,20H,16,19,37H2,1H3,(H,38,42)(H,39,43)
InChIKeyYCQASGVHWUWWAU-UHFFFAOYSA-N
XLogP6.74
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.61
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Ilk-IN-1
CID 51051074
N-(4-{3-[2-(methylcarbamoyl)ethyl]-5-[4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]-1H-pyrazol-1-yl}phenyl)prop-2-ynamide
CID 139593556
(+)-N-(5-(1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665484
N-methyl-N-(2-phenylethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]benzamide
CID 24826946
N-ethyl-4-(3-methyl-5-phenyl-1H-pyrazol-1-yl)benzamide
CID 826946
N-(5-(diethylamino)pentan-2-yl)-4-(1-(naphthalen-2-yl)-3-(3-(trifluoromethyl)phenyl)-1H-pyrazol-5-yl)butanamide
CID 11706775
4-[3,4-Dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL]-N-[2-(4-methylphenyl)ethyl]butanamide
CID 16022688
N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide
CID 73051086
2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide
CID 118366018
N-[4-[5-[3-(methylamino)-3-oxopropyl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide
CID 118366033
N-hydroxy-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 145967968
[1-Phenyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 146641556

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]benzamide?
The IUPAC name of 4-amino-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]benzamide (CID 118366026) is 4-amino-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-amino-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]benzamide?
The canonical SMILES for 4-amino-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]benzamide is CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NC(=O)c3ccc(N)cc3)cc2)n1.
What is the InChIKey of 4-amino-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]benzamide?
The InChIKey is YCQASGVHWUWWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N5O2/c1-38-31(42)19-16-28-20-30(23-4-2-21(3-5-23)22-6-10-25(11-7-22)33(34,35)36)41(40-28)29-17-14-27(15-18-29)39-32(43)24-8-12-26(37)13-9-24/h2-15,17-18,20H,16,19,37H2,1H3,(H,38,42)(H,39,43).
What are the key properties of 4-amino-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]benzamide?
4-amino-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]benzamide has a molecular weight of 583.61 g/mol, XLogP of 6.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 118366026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).