tert-butyl N-[[3-methyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]carbamate

C31H45F3N4O5S — CID 66817049

IUPACtert-butyl N-[[3-methyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]carbamate
SMILESCc1cc(CNC(=O)OC(C)(C)C)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C31H45F3N4O5S/c1-21-19-23(20-35-28(40)43-29(2,3)4)7-8-24(21)12-18-44(41,42)38-16-14-30(15-17-38)27(39)36-26(37-30)25-9-5-22(6-10-25)11-13-31(32,33)34/h7-8,19,22,25H,5-6,9-18,20H2,1-4H3,(H,35,40)(H,36,37,39)
InChIKeyAYZQCSGYDNHWRL-UHFFFAOYSA-N
MW642.79 g/mol
LogP5.40
Rot. Bonds9

About tert-butyl N-[[3-methyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]carbamate

tert-butyl N-[[3-methyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]carbamate (PubChem CID 66817049) has the molecular formula C31H45F3N4O5S and a molecular weight of 642.79 g/mol. Its IUPAC name is tert-butyl N-[[3-methyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-methyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]carbamate
PubChem CID66817049
Molecular FormulaC31H45F3N4O5S
Molecular Weight642.79 g/mol
Exact Mass642.31
IUPAC Nametert-butyl N-[[3-methyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]carbamate
SMILESCc1cc(CNC(=O)OC(C)(C)C)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C31H45F3N4O5S/c1-21-19-23(20-35-28(40)43-29(2,3)4)7-8-24(21)12-18-44(41,42)38-16-14-30(15-17-38)27(39)36-26(37-30)25-9-5-22(6-10-25)11-13-31(32,33)34/h7-8,19,22,25H,5-6,9-18,20H2,1-4H3,(H,35,40)(H,36,37,39)
InChIKeyAYZQCSGYDNHWRL-UHFFFAOYSA-N
XLogP5.40
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[3-methyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]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

8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methylurea
CID 161450183
[3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methylurea
CID 66816391
2-[4-[(E)-3,3-difluoroprop-1-enyl]cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 157099806
N-[4-[2-[[2-(4,4-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]acetamide
CID 66818189
carbanide;2-[4-[(E)-3,3-difluoroprop-1-enyl]cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-[4-(3,3-difluoropropyl)cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;methanol;palladium
CID 158613440
tert-butyl N-[2-hydroxy-3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]carbamate
CID 86672788
1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]imidazolidine-2,4-dione
CID 66817713
8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66816393
2-cyclohexyl-8-[2-[5-(2-hydroxyethylamino)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66818132
2-(4-ethylcyclohexyl)-8-[2-[4-(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 123305878
8-[(E)-2-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817336
N-[4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-propan-2-yloxyphenyl]acetamide
CID 66815858

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-methyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-methyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]carbamate (CID 66817049) is tert-butyl N-[[3-methyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-methyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-methyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]carbamate is Cc1cc(CNC(=O)OC(C)(C)C)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O.
What is the InChIKey of tert-butyl N-[[3-methyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]carbamate?
The InChIKey is AYZQCSGYDNHWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45F3N4O5S/c1-21-19-23(20-35-28(40)43-29(2,3)4)7-8-24(21)12-18-44(41,42)38-16-14-30(15-17-38)27(39)36-26(37-30)25-9-5-22(6-10-25)11-13-31(32,33)34/h7-8,19,22,25H,5-6,9-18,20H2,1-4H3,(H,35,40)(H,36,37,39).
What are the key properties of tert-butyl N-[[3-methyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-methyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]carbamate has a molecular weight of 642.79 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-methyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 66817049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).