N-[(3R,5R)-5-fluoropiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C27H24FN5O3S — CID 129220462

About N-[(3R,5R)-5-fluoropiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[(3R,5R)-5-fluoropiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129220462) has the molecular formula C27H24FN5O3S and a molecular weight of 517.59 g/mol. Its IUPAC name is N-[(3R,5R)-5-fluoropiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,5R)-5-fluoropiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129220462
• Molecular Formula: C27H24FN5O3S
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.16
• IUPAC Name: N-[(3R,5R)-5-fluoropiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)N[C@H]3CNC[C@H](F)C3)sc3nccc1c23
• InChI: InChI=1S/C27H24FN5O3S/c1-15-11-19(36-18-5-3-2-4-6-18)7-8-20(15)33-21-9-10-30-26-22(21)23(32-27(33)35)24(37-26)25(34)31-17-12-16(28)13-29-14-17/h2-11,16-17,29H,12-14H2,1H3,(H,31,34)(H,32,35)/t16-,17-/m1/s1
• InChIKey: UVGJUNVKDNTOOR-IAGOWNOFSA-N
• XLogP: 5.51
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5R)-5-fluoropiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of N-[(3R,5R)-5-fluoropiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129220462) is N-[(3R,5R)-5-fluoropiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for N-[(3R,5R)-5-fluoropiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for N-[(3R,5R)-5-fluoropiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)N[C@H]3CNC[C@H](F)C3)sc3nccc1c23.

What is the InChIKey of N-[(3R,5R)-5-fluoropiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is UVGJUNVKDNTOOR-IAGOWNOFSA-N. The full InChI is InChI=1S/C27H24FN5O3S/c1-15-11-19(36-18-5-3-2-4-6-18)7-8-20(15)33-21-9-10-30-26-22(21)23(32-27(33)35)24(37-26)25(34)31-17-12-16(28)13-29-14-17/h2-11,16-17,29H,12-14H2,1H3,(H,31,34)(H,32,35)/t16-,17-/m1/s1.

What are the key properties of N-[(3R,5R)-5-fluoropiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

N-[(3R,5R)-5-fluoropiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 517.59 g/mol, XLogP of 5.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,5R)-5-fluoropiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129220462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).