3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid

C29H30F2N6O4S — CID 146399575

IUPAC3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C(F)F)cc1CN1CC2CCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C29H30F2N6O4S/c1-17-7-8-18(22(14-25(38)39)21-9-10-23-27(26(21)28(30)31)33-34-35(23)2)13-19(17)15-36-16-20-5-4-12-37(20)29-24(42(36,40)41)6-3-11-32-29/h3,6-11,13,20,22,28H,4-5,12,14-16H2,1-2H3,(H,38,39)
InChIKeyQTKISLYKZJKIKD-UHFFFAOYSA-N
MW596.66 g/mol
LogP4.39
Rot. Bonds7

About 3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid

3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid (PubChem CID 146399575) has the molecular formula C29H30F2N6O4S and a molecular weight of 596.66 g/mol. Its IUPAC name is 3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid
PubChem CID146399575
Molecular FormulaC29H30F2N6O4S
Molecular Weight596.66 g/mol
Exact Mass596.20
IUPAC Name3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C(F)F)cc1CN1CC2CCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C29H30F2N6O4S/c1-17-7-8-18(22(14-25(38)39)21-9-10-23-27(26(21)28(30)31)33-34-35(23)2)13-19(17)15-36-16-20-5-4-12-37(20)29-24(42(36,40)41)6-3-11-32-29/h3,6-11,13,20,22,28H,4-5,12,14-16H2,1-2H3,(H,38,39)
InChIKeyQTKISLYKZJKIKD-UHFFFAOYSA-N
XLogP4.39
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.66
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid with MolForge

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Related Compounds

US10947252, Example 449
CID 146372202
US10947252, Example 264
CID 146372283
US10947252, Example 265
CID 146372339
US10947252, Example 253
CID 146372409
US10947252, Example 475
CID 146372637
US10947252, Example 66
CID 146399207
US10947252, Example 267
CID 146399311
US10947252, Example 266
CID 146399312
US10947252, Example 389
CID 146399348
US10947252, Example 390
CID 146399349
US10947252, Example 187
CID 146399519
US10947252, Example 170
CID 146399649

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid (CID 146399575) is 3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid is Cc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C(F)F)cc1CN1CC2CCCN2c2ncccc2S1(=O)=O.
What is the InChIKey of 3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid?
The InChIKey is QTKISLYKZJKIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O4S/c1-17-7-8-18(22(14-25(38)39)21-9-10-23-27(26(21)28(30)31)33-34-35(23)2)13-19(17)15-36-16-20-5-4-12-37(20)29-24(42(36,40)41)6-3-11-32-29/h3,6-11,13,20,22,28H,4-5,12,14-16H2,1-2H3,(H,38,39).
What are the key properties of 3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid?
3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid has a molecular weight of 596.66 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 146399575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).