N-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]-2,2-dimethylpropanamide

C23H22F4N4O2 — CID 141148204

IUPACN-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1cc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c[nH]1
InChIInChI=1S/C23H22F4N4O2/c1-22(2,3)20(32)31-19-10-14(12-28-19)13-4-7-16(8-5-13)29-21(33)30-18-11-15(23(25,26)27)6-9-17(18)24/h4-12,28H,1-3H3,(H,31,32)(H2,29,30,33)
InChIKeyIVGCCRATFFTFAL-UHFFFAOYSA-N
MW462.45 g/mol
LogP6.47
Rot. Bonds4

About N-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]-2,2-dimethylpropanamide

N-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]-2,2-dimethylpropanamide (PubChem CID 141148204) has the molecular formula C23H22F4N4O2 and a molecular weight of 462.45 g/mol. Its IUPAC name is N-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]-2,2-dimethylpropanamide
PubChem CID141148204
Molecular FormulaC23H22F4N4O2
Molecular Weight462.45 g/mol
Exact Mass462.17
IUPAC NameN-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1cc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c[nH]1
InChIInChI=1S/C23H22F4N4O2/c1-22(2,3)20(32)31-19-10-14(12-28-19)13-4-7-16(8-5-13)29-21(33)30-18-11-15(23(25,26)27)6-9-17(18)24/h4-12,28H,1-3H3,(H,31,32)(H2,29,30,33)
InChIKeyIVGCCRATFFTFAL-UHFFFAOYSA-N
XLogP6.47
TPSA86.02 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.45
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 17262540
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
CID 141154356
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
ethyl 4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 1298541
N-[4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide
CID 141148217
(Z)-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide
CID 78427114
3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide
CID 123142884
N-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide
CID 141148209
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11690518
2-fluoro-N-[2-fluoro-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide
CID 121264642
3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 57445292
1-[4-(4-amino-7-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 163619460

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]-2,2-dimethylpropanamide (CID 141148204) is N-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1cc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c[nH]1.
What is the InChIKey of N-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]-2,2-dimethylpropanamide?
The InChIKey is IVGCCRATFFTFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O2/c1-22(2,3)20(32)31-19-10-14(12-28-19)13-4-7-16(8-5-13)29-21(33)30-18-11-15(23(25,26)27)6-9-17(18)24/h4-12,28H,1-3H3,(H,31,32)(H2,29,30,33).
What are the key properties of N-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]-2,2-dimethylpropanamide?
N-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]-2,2-dimethylpropanamide has a molecular weight of 462.45 g/mol, XLogP of 6.47, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 141148204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).