(4S)-4-cyclohexyl-13-(methoxymethyl)-11-methyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

C25H26F3N3O2S — CID 40842310

IUPAC(4S)-4-cyclohexyl-13-(methoxymethyl)-11-methyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
SMILESCOCc1cc(C)nc2sc3c(c12)N[C@H](C1CCCCC1)N(c1cccc(C(F)(F)F)c1)C3=O
InChIInChI=1S/C25H26F3N3O2S/c1-14-11-16(13-33-2)19-20-21(34-23(19)29-14)24(32)31(22(30-20)15-7-4-3-5-8-15)18-10-6-9-17(12-18)25(26,27)28/h6,9-12,15,22,30H,3-5,7-8,13H2,1-2H3/t22-/m0/s1
InChIKeyKHSBTFGTXGMBMU-QFIPXVFZSA-N
MW489.56 g/mol
LogP6.75
Rot. Bonds4

About (4S)-4-cyclohexyl-13-(methoxymethyl)-11-methyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

(4S)-4-cyclohexyl-13-(methoxymethyl)-11-methyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one (PubChem CID 40842310) has the molecular formula C25H26F3N3O2S and a molecular weight of 489.56 g/mol. Its IUPAC name is (4S)-4-cyclohexyl-13-(methoxymethyl)-11-methyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one.

Molecular Properties

Compound Name(4S)-4-cyclohexyl-13-(methoxymethyl)-11-methyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
PubChem CID40842310
Molecular FormulaC25H26F3N3O2S
Molecular Weight489.56 g/mol
Exact Mass489.17
IUPAC Name(4S)-4-cyclohexyl-13-(methoxymethyl)-11-methyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
SMILESCOCc1cc(C)nc2sc3c(c12)N[C@H](C1CCCCC1)N(c1cccc(C(F)(F)F)c1)C3=O
InChIInChI=1S/C25H26F3N3O2S/c1-14-11-16(13-33-2)19-20-21(34-23(19)29-14)24(32)31(22(30-20)15-7-4-3-5-8-15)18-10-6-9-17(12-18)25(26,27)28/h6,9-12,15,22,30H,3-5,7-8,13H2,1-2H3/t22-/m0/s1
InChIKeyKHSBTFGTXGMBMU-QFIPXVFZSA-N
XLogP6.75
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-4-cyclohexyl-13-(methoxymethyl)-11-methyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one with MolForge

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Related Compounds

(4S)-13-(methoxymethyl)-11-methyl-4-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
CID 706530
(12R)-12-(4-bromophenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene
CID 135923436
4-(methoxymethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 135911478
11,13-dimethyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 998872
4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108697765
3-amino-N-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 2816772
(2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxylic acid
CID 135609030
(2R)-3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 1334862
ethyl 3-cyclopropyl-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-4-carboxylate
CID 67313964
5-cyclopropyl-2-(trichloromethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one
CID 21275610
5-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 62478434
N-methyl-1-[3-(trifluoromethyl)phenyl]azetidin-3-amine
CID 117002935

Frequently Asked Questions

What is the IUPAC name of (4S)-4-cyclohexyl-13-(methoxymethyl)-11-methyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
The IUPAC name of (4S)-4-cyclohexyl-13-(methoxymethyl)-11-methyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one (CID 40842310) is (4S)-4-cyclohexyl-13-(methoxymethyl)-11-methyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one.
What is the SMILES notation for (4S)-4-cyclohexyl-13-(methoxymethyl)-11-methyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
The canonical SMILES for (4S)-4-cyclohexyl-13-(methoxymethyl)-11-methyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one is COCc1cc(C)nc2sc3c(c12)N[C@H](C1CCCCC1)N(c1cccc(C(F)(F)F)c1)C3=O.
What is the InChIKey of (4S)-4-cyclohexyl-13-(methoxymethyl)-11-methyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
The InChIKey is KHSBTFGTXGMBMU-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26F3N3O2S/c1-14-11-16(13-33-2)19-20-21(34-23(19)29-14)24(32)31(22(30-20)15-7-4-3-5-8-15)18-10-6-9-17(12-18)25(26,27)28/h6,9-12,15,22,30H,3-5,7-8,13H2,1-2H3/t22-/m0/s1.
What are the key properties of (4S)-4-cyclohexyl-13-(methoxymethyl)-11-methyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
(4S)-4-cyclohexyl-13-(methoxymethyl)-11-methyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one has a molecular weight of 489.56 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-cyclohexyl-13-(methoxymethyl)-11-methyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one is sourced from PubChem (CID 40842310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).