(3S)-4-[8-(2,4-difluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid

C23H19F5N4O3S — CID 156506868

IUPAC(3S)-4-[8-(2,4-difluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1c1nc(=O)n2c3c(c(-c4ccc(F)cc4F)c(C(F)(F)F)cc13)SCC2
InChIInChI=1S/C23H19F5N4O3S/c1-11-10-30(22(34)35)4-5-31(11)20-14-9-15(23(26,27)28)17(13-3-2-12(24)8-16(13)25)19-18(14)32(6-7-36-19)21(33)29-20/h2-3,8-9,11H,4-7,10H2,1H3,(H,34,35)/t11-/m0/s1
InChIKeyVPGQRKSZUDMLLH-NSHDSACASA-N
MW526.49 g/mol
LogP4.65
Rot. Bonds2

About (3S)-4-[8-(2,4-difluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[8-(2,4-difluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 156506868) has the molecular formula C23H19F5N4O3S and a molecular weight of 526.49 g/mol. Its IUPAC name is (3S)-4-[8-(2,4-difluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[8-(2,4-difluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid
PubChem CID156506868
Molecular FormulaC23H19F5N4O3S
Molecular Weight526.49 g/mol
Exact Mass526.11
IUPAC Name(3S)-4-[8-(2,4-difluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1c1nc(=O)n2c3c(c(-c4ccc(F)cc4F)c(C(F)(F)F)cc13)SCC2
InChIInChI=1S/C23H19F5N4O3S/c1-11-10-30(22(34)35)4-5-31(11)20-14-9-15(23(26,27)28)17(13-3-2-12(24)8-16(13)25)19-18(14)32(6-7-36-19)21(33)29-20/h2-3,8-9,11H,4-7,10H2,1H3,(H,34,35)/t11-/m0/s1
InChIKeyVPGQRKSZUDMLLH-NSHDSACASA-N
XLogP4.65
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-4-[8-(2,4-difluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

8-(2,4-difluorophenyl)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 169267951
tert-butyl (3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 164740166
tert-butyl 4-[8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 167115507
8-(2,4-difluorophenyl)-4-[(2S)-2-methylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520045
4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520441
7-chloro-8-(2,4-difluorophenyl)-4-[(2S)-4-[(E)-4-fluoropent-2-enoyl]-2-methylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 164739993
(11S)-8-(2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-11-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156797626
(3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-(cyanomethyl)piperazine-1-carboxylic acid
CID 156506909
tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-2-oxo-12-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 156507349
12-[amino(methyl)amino]-8-(2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;ethenamine
CID 156797559
8-(2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520827
(12S)-8-(2,4-difluorophenyl)-4-[(3R,5S)-4-(2-fluoroprop-2-enoyl)-3,5-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 167115556

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[8-(2,4-difluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[8-(2,4-difluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 156506868) is (3S)-4-[8-(2,4-difluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[8-(2,4-difluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[8-(2,4-difluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid is C[C@H]1CN(C(=O)O)CCN1c1nc(=O)n2c3c(c(-c4ccc(F)cc4F)c(C(F)(F)F)cc13)SCC2.
What is the InChIKey of (3S)-4-[8-(2,4-difluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is VPGQRKSZUDMLLH-NSHDSACASA-N. The full InChI is InChI=1S/C23H19F5N4O3S/c1-11-10-30(22(34)35)4-5-31(11)20-14-9-15(23(26,27)28)17(13-3-2-12(24)8-16(13)25)19-18(14)32(6-7-36-19)21(33)29-20/h2-3,8-9,11H,4-7,10H2,1H3,(H,34,35)/t11-/m0/s1.
What are the key properties of (3S)-4-[8-(2,4-difluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid?
(3S)-4-[8-(2,4-difluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 526.49 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[8-(2,4-difluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 156506868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).