2-fluoro-N-[4-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]benzamide

C27H24F7N5O2 — CID 121264506

IUPAC2-fluoro-N-[4-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(c2cc(NC(=O)Nc3ccc(NC(=O)c4ccccc4F)c(C(F)(F)F)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H24F7N5O2/c1-38-8-10-39(11-9-38)19-13-16(26(29,30)31)12-18(14-19)36-25(41)35-17-6-7-23(21(15-17)27(32,33)34)37-24(40)20-4-2-3-5-22(20)28/h2-7,12-15H,8-11H2,1H3,(H,37,40)(H2,35,36,41)
InChIKeyQDIBRBIZKADMFR-UHFFFAOYSA-N
MW583.51 g/mol
LogP6.51
Rot. Bonds5

About 2-fluoro-N-[4-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]benzamide

2-fluoro-N-[4-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]benzamide (PubChem CID 121264506) has the molecular formula C27H24F7N5O2 and a molecular weight of 583.51 g/mol. Its IUPAC name is 2-fluoro-N-[4-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]benzamide
PubChem CID121264506
Molecular FormulaC27H24F7N5O2
Molecular Weight583.51 g/mol
Exact Mass583.18
IUPAC Name2-fluoro-N-[4-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(c2cc(NC(=O)Nc3ccc(NC(=O)c4ccccc4F)c(C(F)(F)F)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H24F7N5O2/c1-38-8-10-39(11-9-38)19-13-16(26(29,30)31)12-18(14-19)36-25(41)35-17-6-7-23(21(15-17)27(32,33)34)37-24(40)20-4-2-3-5-22(20)28/h2-7,12-15H,8-11H2,1H3,(H,37,40)(H2,35,36,41)
InChIKeyQDIBRBIZKADMFR-UHFFFAOYSA-N
XLogP6.51
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.51
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-N-[4-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

2-fluoro-N-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide
CID 15955556
2,6-difluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 121264507
2,4-difluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 121264509
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
CID 23579420
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(trifluoromethyl)benzamide
CID 17444689
N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-3-methylthiophene-2-carboxamide
CID 55765460
3-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-4-carboxamide
CID 121264530
5-bromo-2-fluoro-N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]benzamide
CID 55765621
N-[4-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 55765550
2-fluoro-N-[4-[(4-pyrazol-1-ylbenzoyl)amino]-3-(trifluoromethyl)phenyl]benzamide
CID 55765236
2-chloro-6-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 121264584
N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-6-methylpyridine-2-carboxamide
CID 55765678

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]benzamide (CID 121264506) is 2-fluoro-N-[4-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]benzamide is CN1CCN(c2cc(NC(=O)Nc3ccc(NC(=O)c4ccccc4F)c(C(F)(F)F)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-fluoro-N-[4-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]benzamide?
The InChIKey is QDIBRBIZKADMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F7N5O2/c1-38-8-10-39(11-9-38)19-13-16(26(29,30)31)12-18(14-19)36-25(41)35-17-6-7-23(21(15-17)27(32,33)34)37-24(40)20-4-2-3-5-22(20)28/h2-7,12-15H,8-11H2,1H3,(H,37,40)(H2,35,36,41).
What are the key properties of 2-fluoro-N-[4-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]benzamide?
2-fluoro-N-[4-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]benzamide has a molecular weight of 583.51 g/mol, XLogP of 6.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 121264506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).