4-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dichlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

C25H18BrCl2F6N5O3 — CID 134217645

IUPAC4-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dichlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
SMILESNc1ccn(-c2cc(C(/C=C/c3ccc(C(=O)NCC(=O)NCC(F)(F)F)c(Br)c3)C(F)(F)F)cc(Cl)c2Cl)c(=O)n1
InChIInChI=1S/C25H18BrCl2F6N5O3/c26-16-7-12(1-3-14(16)22(41)36-10-20(40)37-11-24(29,30)31)2-4-15(25(32,33)34)13-8-17(27)21(28)18(9-13)39-6-5-19(35)38-23(39)42/h1-9,15H,10-11H2,(H,36,41)(H,37,40)(H2,35,38,42)/b4-2+
InChIKeyMTLLBQZWFBQHHO-DUXPYHPUSA-N
MW701.25 g/mol
LogP5.65
Rot. Bonds8

About 4-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dichlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

4-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dichlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide (PubChem CID 134217645) has the molecular formula C25H18BrCl2F6N5O3 and a molecular weight of 701.25 g/mol. Its IUPAC name is 4-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dichlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dichlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
PubChem CID134217645
Molecular FormulaC25H18BrCl2F6N5O3
Molecular Weight701.25 g/mol
Exact Mass698.99
IUPAC Name4-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dichlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
SMILESNc1ccn(-c2cc(C(/C=C/c3ccc(C(=O)NCC(=O)NCC(F)(F)F)c(Br)c3)C(F)(F)F)cc(Cl)c2Cl)c(=O)n1
InChIInChI=1S/C25H18BrCl2F6N5O3/c26-16-7-12(1-3-14(16)22(41)36-10-20(40)37-11-24(29,30)31)2-4-15(25(32,33)34)13-8-17(27)21(28)18(9-13)39-6-5-19(35)38-23(39)42/h1-9,15H,10-11H2,(H,36,41)(H,37,40)(H2,35,38,42)/b4-2+
InChIKeyMTLLBQZWFBQHHO-DUXPYHPUSA-N
XLogP5.65
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.25
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123166899
2-bromo-N-[2-oxo-2-(prop-2-enylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 89309775
2-fluoro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 130207369
2-ethenyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90226711
2-bromo-4-[(E)-3-(3,5-difluoro-4-methoxyphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 90226581
4-[(E)-3-[4-(4-amino-2-oxopyrimidin-1-yl)-3-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-cyanobenzoic acid
CID 134222181
4-amino-1-[2-(aminomethyl)-5-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-5-chloro-4-fluorophenyl]-4,4,4-trifluorobut-1-enyl]phenyl]pyrimidin-2-one
CID 134222015
2-chloro-N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90226599
2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 130236782
tert-butyl 2-[[2-bromo-4-[(E)-3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]acetate
CID 134222022
2-bromo-N-[2-(3,3,3-trifluoropropanoylamino)propyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90227297
N-[[5-[(E)-3-[3,4-bis(4-amino-2-oxopyrimidin-1-yl)-5-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-3-methyl-2-pyridinyl]methyl]butanamide
CID 134217779

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dichlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
The IUPAC name of 4-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dichlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide (CID 134217645) is 4-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dichlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dichlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
The canonical SMILES for 4-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dichlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide is Nc1ccn(-c2cc(C(/C=C/c3ccc(C(=O)NCC(=O)NCC(F)(F)F)c(Br)c3)C(F)(F)F)cc(Cl)c2Cl)c(=O)n1.
What is the InChIKey of 4-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dichlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
The InChIKey is MTLLBQZWFBQHHO-DUXPYHPUSA-N. The full InChI is InChI=1S/C25H18BrCl2F6N5O3/c26-16-7-12(1-3-14(16)22(41)36-10-20(40)37-11-24(29,30)31)2-4-15(25(32,33)34)13-8-17(27)21(28)18(9-13)39-6-5-19(35)38-23(39)42/h1-9,15H,10-11H2,(H,36,41)(H,37,40)(H2,35,38,42)/b4-2+.
What are the key properties of 4-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dichlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
4-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dichlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide has a molecular weight of 701.25 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dichlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide is sourced from PubChem (CID 134217645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).