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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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).