(1S,12S)-12,15,15-trimethyl-N-[4-(trifluoromethoxy)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

C24H22F3N3O2 — CID 42578650

About (1S,12S)-12,15,15-trimethyl-N-[4-(trifluoromethoxy)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

(1S,12S)-12,15,15-trimethyl-N-[4-(trifluoromethoxy)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (PubChem CID 42578650) has the molecular formula C24H22F3N3O2 and a molecular weight of 441.45 g/mol. Its IUPAC name is (1S,12S)-12,15,15-trimethyl-N-[4-(trifluoromethoxy)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.

Molecular Properties

• Compound Name: (1S,12S)-12,15,15-trimethyl-N-[4-(trifluoromethoxy)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
• PubChem CID: 42578650
• Molecular Formula: C24H22F3N3O2
• Molecular Weight: 441.45 g/mol
• Exact Mass: 441.17
• IUPAC Name: (1S,12S)-12,15,15-trimethyl-N-[4-(trifluoromethoxy)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
• SMILES: CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1nc3ccccc3nc12
• InChI: InChI=1S/C24H22F3N3O2/c1-21(2)22(3)12-13-23(21,19-18(22)29-16-6-4-5-7-17(16)30-19)20(31)28-14-8-10-15(11-9-14)32-24(25,26)27/h4-11H,12-13H2,1-3H3,(H,28,31)/t22-,23+/m1/s1
• InChIKey: ZUKPCHLNQRQMCG-PKTZIBPZSA-N
• XLogP: 5.50
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.45
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,12S)-12,15,15-trimethyl-N-[4-(trifluoromethoxy)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?

The IUPAC name of (1S,12S)-12,15,15-trimethyl-N-[4-(trifluoromethoxy)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (CID 42578650) is (1S,12S)-12,15,15-trimethyl-N-[4-(trifluoromethoxy)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.

What is the SMILES notation for (1S,12S)-12,15,15-trimethyl-N-[4-(trifluoromethoxy)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?

The canonical SMILES for (1S,12S)-12,15,15-trimethyl-N-[4-(trifluoromethoxy)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1nc3ccccc3nc12.

What is the InChIKey of (1S,12S)-12,15,15-trimethyl-N-[4-(trifluoromethoxy)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?

The InChIKey is ZUKPCHLNQRQMCG-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H22F3N3O2/c1-21(2)22(3)12-13-23(21,19-18(22)29-16-6-4-5-7-17(16)30-19)20(31)28-14-8-10-15(11-9-14)32-24(25,26)27/h4-11H,12-13H2,1-3H3,(H,28,31)/t22-,23+/m1/s1.

What are the key properties of (1S,12S)-12,15,15-trimethyl-N-[4-(trifluoromethoxy)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?

(1S,12S)-12,15,15-trimethyl-N-[4-(trifluoromethoxy)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide has a molecular weight of 441.45 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,12S)-12,15,15-trimethyl-N-[4-(trifluoromethoxy)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is sourced from PubChem (CID 42578650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).