11-(3,4-difluorobenzoyl)-13,13-dimethyl-N-propan-2-yl-3-(trifluoromethyl)-5-thia-4,7,11-triazatricyclo[6.5.0.02,6]trideca-1(8),2(6),3,9-tetraene-9-carboxamide

C23H21F5N4O2S — CID 137250424

IUPAC11-(3,4-difluorobenzoyl)-13,13-dimethyl-N-propan-2-yl-3-(trifluoromethyl)-5-thia-4,7,11-triazatricyclo[6.5.0.02,6]trideca-1(8),2(6),3,9-tetraene-9-carboxamide
SMILESCC(C)NC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1snc(C(F)(F)F)c21
InChIInChI=1S/C23H21F5N4O2S/c1-10(2)29-19(33)12-8-32(21(34)11-5-6-13(24)14(25)7-11)9-22(3,4)16-15-18(23(26,27)28)31-35-20(15)30-17(12)16/h5-8,10,30H,9H2,1-4H3,(H,29,33)
InChIKeyFVAPZUPMUNYLLP-UHFFFAOYSA-N
MW512.50 g/mol
LogP5.22
Rot. Bonds3

About 11-(3,4-difluorobenzoyl)-13,13-dimethyl-N-propan-2-yl-3-(trifluoromethyl)-5-thia-4,7,11-triazatricyclo[6.5.0.02,6]trideca-1(8),2(6),3,9-tetraene-9-carboxamide

11-(3,4-difluorobenzoyl)-13,13-dimethyl-N-propan-2-yl-3-(trifluoromethyl)-5-thia-4,7,11-triazatricyclo[6.5.0.02,6]trideca-1(8),2(6),3,9-tetraene-9-carboxamide (PubChem CID 137250424) has the molecular formula C23H21F5N4O2S and a molecular weight of 512.50 g/mol. Its IUPAC name is 11-(3,4-difluorobenzoyl)-13,13-dimethyl-N-propan-2-yl-3-(trifluoromethyl)-5-thia-4,7,11-triazatricyclo[6.5.0.02,6]trideca-1(8),2(6),3,9-tetraene-9-carboxamide.

Molecular Properties

Compound Name11-(3,4-difluorobenzoyl)-13,13-dimethyl-N-propan-2-yl-3-(trifluoromethyl)-5-thia-4,7,11-triazatricyclo[6.5.0.02,6]trideca-1(8),2(6),3,9-tetraene-9-carboxamide
PubChem CID137250424
Molecular FormulaC23H21F5N4O2S
Molecular Weight512.50 g/mol
Exact Mass512.13
IUPAC Name11-(3,4-difluorobenzoyl)-13,13-dimethyl-N-propan-2-yl-3-(trifluoromethyl)-5-thia-4,7,11-triazatricyclo[6.5.0.02,6]trideca-1(8),2(6),3,9-tetraene-9-carboxamide
SMILESCC(C)NC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1snc(C(F)(F)F)c21
InChIInChI=1S/C23H21F5N4O2S/c1-10(2)29-19(33)12-8-32(21(34)11-5-6-13(24)14(25)7-11)9-22(3,4)16-15-18(23(26,27)28)31-35-20(15)30-17(12)16/h5-8,10,30H,9H2,1-4H3,(H,29,33)
InChIKeyFVAPZUPMUNYLLP-UHFFFAOYSA-N
XLogP5.22
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.50
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 11-(3,4-difluorobenzoyl)-13,13-dimethyl-N-propan-2-yl-3-(trifluoromethyl)-5-thia-4,7,11-triazatricyclo[6.5.0.02,6]trideca-1(8),2(6),3,9-tetraene-9-carboxamide with MolForge

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Related Compounds

propan-2-yl 11-(3,4-difluorobenzoyl)-13,13-dimethyl-5-(trifluoromethyl)-3-oxa-4,7,11-triazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4,9-tetraene-9-carboxylate
CID 155203695
propan-2-yl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
CID 121350826
propan-2-yl 11-(3,4-difluorobenzoyl)-5,13,13-trimethyl-3,4,5,7,11-pentazatricyclo[6.5.0.02,6]trideca-1(8),2(6),3,9-tetraene-9-carboxylate
CID 137250430
ethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 145109414
6-(4-fluorobenzoyl)-4,4-dimethyl-N-propan-2-yl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxamide
CID 121358827
1-bicyclo[1.1.0]butanyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 145109412
ethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-5,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 121447735
ethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 145109422
propan-2-yl 6-(3,4-difluorobenzoyl)-2-isocyano-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylate
CID 140867653
propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,4,4-trimethyl-5H-[1,2]thiazolo[4,5-d]azepine-8-carboxylate
CID 160570003
(3,4-difluorophenyl)-(5-ethyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl)methanone
CID 163868783
ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylamino)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 66640220

Frequently Asked Questions

What is the IUPAC name of 11-(3,4-difluorobenzoyl)-13,13-dimethyl-N-propan-2-yl-3-(trifluoromethyl)-5-thia-4,7,11-triazatricyclo[6.5.0.02,6]trideca-1(8),2(6),3,9-tetraene-9-carboxamide?
The IUPAC name of 11-(3,4-difluorobenzoyl)-13,13-dimethyl-N-propan-2-yl-3-(trifluoromethyl)-5-thia-4,7,11-triazatricyclo[6.5.0.02,6]trideca-1(8),2(6),3,9-tetraene-9-carboxamide (CID 137250424) is 11-(3,4-difluorobenzoyl)-13,13-dimethyl-N-propan-2-yl-3-(trifluoromethyl)-5-thia-4,7,11-triazatricyclo[6.5.0.02,6]trideca-1(8),2(6),3,9-tetraene-9-carboxamide.
What is the SMILES notation for 11-(3,4-difluorobenzoyl)-13,13-dimethyl-N-propan-2-yl-3-(trifluoromethyl)-5-thia-4,7,11-triazatricyclo[6.5.0.02,6]trideca-1(8),2(6),3,9-tetraene-9-carboxamide?
The canonical SMILES for 11-(3,4-difluorobenzoyl)-13,13-dimethyl-N-propan-2-yl-3-(trifluoromethyl)-5-thia-4,7,11-triazatricyclo[6.5.0.02,6]trideca-1(8),2(6),3,9-tetraene-9-carboxamide is CC(C)NC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1snc(C(F)(F)F)c21.
What is the InChIKey of 11-(3,4-difluorobenzoyl)-13,13-dimethyl-N-propan-2-yl-3-(trifluoromethyl)-5-thia-4,7,11-triazatricyclo[6.5.0.02,6]trideca-1(8),2(6),3,9-tetraene-9-carboxamide?
The InChIKey is FVAPZUPMUNYLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N4O2S/c1-10(2)29-19(33)12-8-32(21(34)11-5-6-13(24)14(25)7-11)9-22(3,4)16-15-18(23(26,27)28)31-35-20(15)30-17(12)16/h5-8,10,30H,9H2,1-4H3,(H,29,33).
What are the key properties of 11-(3,4-difluorobenzoyl)-13,13-dimethyl-N-propan-2-yl-3-(trifluoromethyl)-5-thia-4,7,11-triazatricyclo[6.5.0.02,6]trideca-1(8),2(6),3,9-tetraene-9-carboxamide?
11-(3,4-difluorobenzoyl)-13,13-dimethyl-N-propan-2-yl-3-(trifluoromethyl)-5-thia-4,7,11-triazatricyclo[6.5.0.02,6]trideca-1(8),2(6),3,9-tetraene-9-carboxamide has a molecular weight of 512.50 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4-difluorobenzoyl)-13,13-dimethyl-N-propan-2-yl-3-(trifluoromethyl)-5-thia-4,7,11-triazatricyclo[6.5.0.02,6]trideca-1(8),2(6),3,9-tetraene-9-carboxamide is sourced from PubChem (CID 137250424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).