tert-butyl N-[[4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylmorpholin-3-yl]methyl]carbamate

C23H25F4N3O6S — CID 146304028

IUPACtert-butyl N-[[4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylmorpholin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1COCCN1S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1F
InChIInChI=1S/C23H25F4N3O6S/c1-23(2,3)36-22(32)28-11-15-12-35-7-6-30(15)37(33,34)19-8-13(4-5-16(19)24)21(31)29-14-9-17(25)20(27)18(26)10-14/h4-5,8-10,15H,6-7,11-12H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyOKEISSRSCUFTMX-UHFFFAOYSA-N
MW547.53 g/mol
LogP3.41
Rot. Bonds6

About tert-butyl N-[[4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylmorpholin-3-yl]methyl]carbamate

tert-butyl N-[[4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylmorpholin-3-yl]methyl]carbamate (PubChem CID 146304028) has the molecular formula C23H25F4N3O6S and a molecular weight of 547.53 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylmorpholin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylmorpholin-3-yl]methyl]carbamate
PubChem CID146304028
Molecular FormulaC23H25F4N3O6S
Molecular Weight547.53 g/mol
Exact Mass547.14
IUPAC Nametert-butyl N-[[4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylmorpholin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1COCCN1S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1F
InChIInChI=1S/C23H25F4N3O6S/c1-23(2,3)36-22(32)28-11-15-12-35-7-6-30(15)37(33,34)19-8-13(4-5-16(19)24)21(31)29-14-9-17(25)20(27)18(26)10-14/h4-5,8-10,15H,6-7,11-12H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyOKEISSRSCUFTMX-UHFFFAOYSA-N
XLogP3.41
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.53
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[[4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylmorpholin-3-yl]methyl]carbamate 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

tert-butyl 4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-(hydroxymethyl)piperazine-1-carboxylate
CID 146301498
[(2R)-1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidin-2-yl]methylcarbamic acid
CID 146301412
3-[(2S)-2-(aminomethyl)azetidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 146302503
tert-butyl 4-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 146301249
4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 118404422
4-fluoro-3-(4-fluoro-5-hydroxyazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 122547391
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 146301309
methyl N-[[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl]carbamate
CID 130402119
4-fluoro-3-(3-fluoroazepan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 118230075
tert-butyl 4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidine-1-carboxylate
CID 130397517
tert-butyl N-[4-[(3-fluoro-4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamate
CID 56500216
4-fluoro-3-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684216

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylmorpholin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylmorpholin-3-yl]methyl]carbamate (CID 146304028) is tert-butyl N-[[4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylmorpholin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylmorpholin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylmorpholin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1COCCN1S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1F.
What is the InChIKey of tert-butyl N-[[4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylmorpholin-3-yl]methyl]carbamate?
The InChIKey is OKEISSRSCUFTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N3O6S/c1-23(2,3)36-22(32)28-11-15-12-35-7-6-30(15)37(33,34)19-8-13(4-5-16(19)24)21(31)29-14-9-17(25)20(27)18(26)10-14/h4-5,8-10,15H,6-7,11-12H2,1-3H3,(H,28,32)(H,29,31).
What are the key properties of tert-butyl N-[[4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylmorpholin-3-yl]methyl]carbamate?
tert-butyl N-[[4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylmorpholin-3-yl]methyl]carbamate has a molecular weight of 547.53 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylmorpholin-3-yl]methyl]carbamate is sourced from PubChem (CID 146304028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).