3-[(15S)-12,14-dioxo-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid

C21H17F3N4O4S — CID 118103566

IUPAC3-[(15S)-12,14-dioxo-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)[C@@H]2Cc3c(n(Cc4cnc(C(F)(F)F)s4)c4ccccc34)CN2C1=O
InChIInChI=1S/C21H17F3N4O4S/c22-21(23,24)19-25-8-11(33-19)9-27-14-4-2-1-3-12(14)13-7-15-18(31)26(6-5-17(29)30)20(32)28(15)10-16(13)27/h1-4,8,15H,5-7,9-10H2,(H,29,30)/t15-/m0/s1
InChIKeyCBCZHAJOTDVBKD-HNNXBMFYSA-N
MW478.45 g/mol
LogP3.33
Rot. Bonds5

About 3-[(15S)-12,14-dioxo-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid

3-[(15S)-12,14-dioxo-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid (PubChem CID 118103566) has the molecular formula C21H17F3N4O4S and a molecular weight of 478.45 g/mol. Its IUPAC name is 3-[(15S)-12,14-dioxo-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid.

Molecular Properties

Compound Name3-[(15S)-12,14-dioxo-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid
PubChem CID118103566
Molecular FormulaC21H17F3N4O4S
Molecular Weight478.45 g/mol
Exact Mass478.09
IUPAC Name3-[(15S)-12,14-dioxo-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)[C@@H]2Cc3c(n(Cc4cnc(C(F)(F)F)s4)c4ccccc34)CN2C1=O
InChIInChI=1S/C21H17F3N4O4S/c22-21(23,24)19-25-8-11(33-19)9-27-14-4-2-1-3-12(14)13-7-15-18(31)26(6-5-17(29)30)20(32)28(15)10-16(13)27/h1-4,8,15H,5-7,9-10H2,(H,29,30)/t15-/m0/s1
InChIKeyCBCZHAJOTDVBKD-HNNXBMFYSA-N
XLogP3.33
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 3-[(15S)-12,14-dioxo-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid with MolForge

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Related Compounds

3-[(15S)-8-[(6-fluoro-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid
CID 118103479
(1R,3R)-1,2,2-trimethyl-3-[2-oxo-2-[9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethyl]cyclopentane-1-carboxylic acid
CID 68357654
4-Fluoro-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 71610580
4-Fluoro-8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 71610581
6-Fluoro-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 71610724
2-[4-[2-[8-fluoro-9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl]piperidin-1-yl]acetic acid;hydrochloride
CID 89925552
2-[4-[2-[8-fluoro-9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl]piperidin-1-yl]acetic acid
CID 89925553
4-[2-oxo-2-[9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 89925650
2-[1-[2-[6-fluoro-9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl]piperidin-4-yl]acetic acid;hydrochloride
CID 89925774
2-[1-[2-[6-fluoro-9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl]piperidin-4-yl]acetic acid
CID 89925775
2-[4-[2-[8-fluoro-9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl]piperazin-1-yl]acetic acid
CID 89926439
1-[2-[6,8-difluoro-9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 89926636

Frequently Asked Questions

What is the IUPAC name of 3-[(15S)-12,14-dioxo-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid?
The IUPAC name of 3-[(15S)-12,14-dioxo-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid (CID 118103566) is 3-[(15S)-12,14-dioxo-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid.
What is the SMILES notation for 3-[(15S)-12,14-dioxo-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid?
The canonical SMILES for 3-[(15S)-12,14-dioxo-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid is O=C(O)CCN1C(=O)[C@@H]2Cc3c(n(Cc4cnc(C(F)(F)F)s4)c4ccccc34)CN2C1=O.
What is the InChIKey of 3-[(15S)-12,14-dioxo-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid?
The InChIKey is CBCZHAJOTDVBKD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H17F3N4O4S/c22-21(23,24)19-25-8-11(33-19)9-27-14-4-2-1-3-12(14)13-7-15-18(31)26(6-5-17(29)30)20(32)28(15)10-16(13)27/h1-4,8,15H,5-7,9-10H2,(H,29,30)/t15-/m0/s1.
What are the key properties of 3-[(15S)-12,14-dioxo-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid?
3-[(15S)-12,14-dioxo-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid has a molecular weight of 478.45 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(15S)-12,14-dioxo-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid is sourced from PubChem (CID 118103566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).