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

C28H24F3N5O3S — CID 130475312

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

7-[2-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 130475312) has the molecular formula C28H24F3N5O3S and a molecular weight of 567.59 g/mol. Its IUPAC name is 7-[2-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-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: 7-[2-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 130475312
• Molecular Formula: C28H24F3N5O3S
• Molecular Weight: 567.59 g/mol
• Exact Mass: 567.16
• IUPAC Name: 7-[2-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Cc1cc(Oc2ccccc2C(F)(F)F)ccc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCNC3)sc3nccc1c23
• InChI: InChI=1S/C28H24F3N5O3S/c1-15-13-17(39-21-7-3-2-6-18(21)28(29,30)31)8-9-19(15)36-20-10-12-33-26-22(20)23(35-27(36)38)24(40-26)25(37)34-16-5-4-11-32-14-16/h2-3,6-10,12-13,16,32H,4-5,11,14H2,1H3,(H,34,37)(H,35,38)/t16-/m1/s1
• InChIKey: BKLPMKHPDIFMOB-MRXNPFEDSA-N
• XLogP: 6.58
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.59
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[2-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-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 7-[2-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 130475312) is 7-[2-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-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 7-[2-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-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 7-[2-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(Oc2ccccc2C(F)(F)F)ccc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCNC3)sc3nccc1c23.

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

The InChIKey is BKLPMKHPDIFMOB-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H24F3N5O3S/c1-15-13-17(39-21-7-3-2-6-18(21)28(29,30)31)8-9-19(15)36-20-10-12-33-26-22(20)23(35-27(36)38)24(40-26)25(37)34-16-5-4-11-32-14-16/h2-3,6-10,12-13,16,32H,4-5,11,14H2,1H3,(H,34,37)(H,35,38)/t16-/m1/s1.

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

7-[2-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-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 567.59 g/mol, XLogP of 6.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-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 130475312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).