6-methyl-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylic acid

C19H19F3N4O4S — CID 175151131

IUPAC6-methyl-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylic acid
SMILESCn1cc2c(c1C(=O)Nc1cc(F)c(F)c(F)c1)OCCC1CN(C(=O)O)CC1NS2
InChIInChI=1S/C19H19F3N4O4S/c1-25-8-14-17(16(25)18(27)23-10-4-11(20)15(22)12(21)5-10)30-3-2-9-6-26(19(28)29)7-13(9)24-31-14/h4-5,8-9,13,24H,2-3,6-7H2,1H3,(H,23,27)(H,28,29)
InChIKeyPERLJTJMHPSDON-UHFFFAOYSA-N
MW456.45 g/mol
LogP3.05
Rot. Bonds2

About 6-methyl-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylic acid

6-methyl-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylic acid (PubChem CID 175151131) has the molecular formula C19H19F3N4O4S and a molecular weight of 456.45 g/mol. Its IUPAC name is 6-methyl-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylic acid.

Molecular Properties

Compound Name6-methyl-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylic acid
PubChem CID175151131
Molecular FormulaC19H19F3N4O4S
Molecular Weight456.45 g/mol
Exact Mass456.11
IUPAC Name6-methyl-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylic acid
SMILESCn1cc2c(c1C(=O)Nc1cc(F)c(F)c(F)c1)OCCC1CN(C(=O)O)CC1NS2
InChIInChI=1S/C19H19F3N4O4S/c1-25-8-14-17(16(25)18(27)23-10-4-11(20)15(22)12(21)5-10)30-3-2-9-6-26(19(28)29)7-13(9)24-31-14/h4-5,8-9,13,24H,2-3,6-7H2,1H3,(H,23,27)(H,28,29)
InChIKeyPERLJTJMHPSDON-UHFFFAOYSA-N
XLogP3.05
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,11S)-6-methyl-13-(6-oxo-1H-pyrazine-3-carbonyl)-N-(3,4,5-trifluorophenyl)-9-oxa-3-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146346646
ethyl 6-methyl-3,3-dioxo-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylate
CID 146363227
(1R,11R)-6-methyl-13-oxamoyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 155315604
13-[2-(dimethylamino)-2-oxoacetyl]-6-methyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 155315573
13-[(2S)-2-aminopropanoyl]-6-methyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146346524
(1R,11R)-6,13-dimethyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146337016
7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylic acid
CID 146336979
6-methyl-13-methylsulfonyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146336944
(1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-3,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 162619734
4-[[1-carboxy-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-1-methyl-2-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole
CID 146346788
N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-(oxolane-2-carbonyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146363271
(8Z)-N-(3,4-difluorophenyl)-4,13-dimethyl-2-thia-3,13-diazabicyclo[9.3.0]tetradeca-1(14),8,11-triene-12-carboxamide
CID 139471208

Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylic acid?
The IUPAC name of 6-methyl-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylic acid (CID 175151131) is 6-methyl-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylic acid.
What is the SMILES notation for 6-methyl-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylic acid?
The canonical SMILES for 6-methyl-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylic acid is Cn1cc2c(c1C(=O)Nc1cc(F)c(F)c(F)c1)OCCC1CN(C(=O)O)CC1NS2.
What is the InChIKey of 6-methyl-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylic acid?
The InChIKey is PERLJTJMHPSDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O4S/c1-25-8-14-17(16(25)18(27)23-10-4-11(20)15(22)12(21)5-10)30-3-2-9-6-26(19(28)29)7-13(9)24-31-14/h4-5,8-9,13,24H,2-3,6-7H2,1H3,(H,23,27)(H,28,29).
What are the key properties of 6-methyl-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylic acid?
6-methyl-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylic acid has a molecular weight of 456.45 g/mol, XLogP of 3.05, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylic acid is sourced from PubChem (CID 175151131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).