tert-butyl N-[3-[3-[[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]carbamoyl]cyclohexyl]propyl]carbamate

C28H33F4N3O3S — CID 139362505

IUPACtert-butyl N-[3-[3-[[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]carbamoyl]cyclohexyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC1CCCC(C(=O)Nc2cc(C(F)(F)F)cc3c2Nc2cc(F)ccc2S3)C1
InChIInChI=1S/C28H33F4N3O3S/c1-27(2,3)38-26(37)33-11-5-7-16-6-4-8-17(12-16)25(36)35-21-13-18(28(30,31)32)14-23-24(21)34-20-15-19(29)9-10-22(20)39-23/h9-10,13-17,34H,4-8,11-12H2,1-3H3,(H,33,37)(H,35,36)
InChIKeyYPSLCKROTITMNG-UHFFFAOYSA-N
MW567.65 g/mol
LogP8.10
Rot. Bonds6

About tert-butyl N-[3-[3-[[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]carbamoyl]cyclohexyl]propyl]carbamate

tert-butyl N-[3-[3-[[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]carbamoyl]cyclohexyl]propyl]carbamate (PubChem CID 139362505) has the molecular formula C28H33F4N3O3S and a molecular weight of 567.65 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]carbamoyl]cyclohexyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]carbamoyl]cyclohexyl]propyl]carbamate
PubChem CID139362505
Molecular FormulaC28H33F4N3O3S
Molecular Weight567.65 g/mol
Exact Mass567.22
IUPAC Nametert-butyl N-[3-[3-[[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]carbamoyl]cyclohexyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC1CCCC(C(=O)Nc2cc(C(F)(F)F)cc3c2Nc2cc(F)ccc2S3)C1
InChIInChI=1S/C28H33F4N3O3S/c1-27(2,3)38-26(37)33-11-5-7-16-6-4-8-17(12-16)25(36)35-21-13-18(28(30,31)32)14-23-24(21)34-20-15-19(29)9-10-22(20)39-23/h9-10,13-17,34H,4-8,11-12H2,1-3H3,(H,33,37)(H,35,36)
InChIKeyYPSLCKROTITMNG-UHFFFAOYSA-N
XLogP8.10
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 58.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[3-[[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]carbamoyl]cyclohexyl]propyl]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

(1S)-3-(aminomethyl)-N-[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]cyclohexane-1-carboxamide
CID 166761806
tert-butyl N-[3-[3-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexyl]propyl]carbamate
CID 139362536
3-amino-N-(3-chloro-10H-phenothiazin-1-yl)cyclohexane-1-carboxamide
CID 139346562
tert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate
CID 87046246
tert-butyl N-[3-oxo-3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamate
CID 68982973
3-amino-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119702541
tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
CID 78942148
tert-butyl N-[3-[[N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886979
tert-butyl N-[[2-(2,5-difluoroanilino)cyclopentyl]methyl]carbamate
CID 103695556
3-amino-N-[2-(methanesulfonamido)-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119775811
3-amino-N-(2,5-difluorophenyl)cyclohexane-1-carboxamide
CID 55146164
N-(4-fluoro-2-methylphenyl)cyclobutanecarboxamide
CID 17069288

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]carbamoyl]cyclohexyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]carbamoyl]cyclohexyl]propyl]carbamate (CID 139362505) is tert-butyl N-[3-[3-[[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]carbamoyl]cyclohexyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]carbamoyl]cyclohexyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]carbamoyl]cyclohexyl]propyl]carbamate is CC(C)(C)OC(=O)NCCCC1CCCC(C(=O)Nc2cc(C(F)(F)F)cc3c2Nc2cc(F)ccc2S3)C1.
What is the InChIKey of tert-butyl N-[3-[3-[[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]carbamoyl]cyclohexyl]propyl]carbamate?
The InChIKey is YPSLCKROTITMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F4N3O3S/c1-27(2,3)38-26(37)33-11-5-7-16-6-4-8-17(12-16)25(36)35-21-13-18(28(30,31)32)14-23-24(21)34-20-15-19(29)9-10-22(20)39-23/h9-10,13-17,34H,4-8,11-12H2,1-3H3,(H,33,37)(H,35,36).
What are the key properties of tert-butyl N-[3-[3-[[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]carbamoyl]cyclohexyl]propyl]carbamate?
tert-butyl N-[3-[3-[[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]carbamoyl]cyclohexyl]propyl]carbamate has a molecular weight of 567.65 g/mol, XLogP of 8.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[[8-fluoro-3-(trifluoromethyl)-10H-phenothiazin-1-yl]carbamoyl]cyclohexyl]propyl]carbamate is sourced from PubChem (CID 139362505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).