N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide

C27H27F3N4O4S — CID 74951282

IUPACN-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
SMILESCC(NC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)S(C)(=O)=O)c1)C(N)=O
InChIInChI=1S/C27H27F3N4O4S/c1-16(26(31)35)32-27(36)19-11-22(30)13-23(12-19)34(39(2,37)38)24-14-33(15-24)25(17-3-7-20(28)8-4-17)18-5-9-21(29)10-6-18/h3-13,16,24-25H,14-15H2,1-2H3,(H2,31,35)(H,32,36)
InChIKeyBUDBFJMBYGDDQK-UHFFFAOYSA-N
MW560.60 g/mol
LogP2.95
Rot. Bonds9

About N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide

N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide (PubChem CID 74951282) has the molecular formula C27H27F3N4O4S and a molecular weight of 560.60 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
PubChem CID74951282
Molecular FormulaC27H27F3N4O4S
Molecular Weight560.60 g/mol
Exact Mass560.17
IUPAC NameN-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
SMILESCC(NC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)S(C)(=O)=O)c1)C(N)=O
InChIInChI=1S/C27H27F3N4O4S/c1-16(26(31)35)32-27(36)19-11-22(30)13-23(12-19)34(39(2,37)38)24-14-33(15-24)25(17-3-7-20(28)8-4-17)18-5-9-21(29)10-6-18/h3-13,16,24-25H,14-15H2,1-2H3,(H2,31,35)(H,32,36)
InChIKeyBUDBFJMBYGDDQK-UHFFFAOYSA-N
XLogP2.95
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide 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

N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
CID 74832589
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 74951790
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]benzamide
CID 68638584
4-[(R)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]benzoic acid
CID 162713240
N-(1-amino-1-oxobutan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-bromobenzamide
CID 74952237
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-hydroxy-2-pyridin-4-ylethyl)benzamide
CID 67239291
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-cyanobenzamide
CID 74952499
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-5-fluorobenzamide
CID 67239428
[4-[(S)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]phenyl] formate
CID 162713233
N-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]azetidin-3-yl]-N-(3,5-difluorophenyl)methanesulfonamide
CID 10226707
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 44814977
N-(1-benzhydrylazetidin-3-yl)-N-phenylmethanesulfonamide
CID 21183789

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?
The IUPAC name of N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide (CID 74951282) is N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide.
What is the SMILES notation for N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?
The canonical SMILES for N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide is CC(NC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)S(C)(=O)=O)c1)C(N)=O.
What is the InChIKey of N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?
The InChIKey is BUDBFJMBYGDDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O4S/c1-16(26(31)35)32-27(36)19-11-22(30)13-23(12-19)34(39(2,37)38)24-14-33(15-24)25(17-3-7-20(28)8-4-17)18-5-9-21(29)10-6-18/h3-13,16,24-25H,14-15H2,1-2H3,(H2,31,35)(H,32,36).
What are the key properties of N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?
N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide has a molecular weight of 560.60 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide is sourced from PubChem (CID 74951282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).