1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea

C24H33F3N6O4 — CID 134829007

About 1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea

1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 134829007) has the molecular formula C24H33F3N6O4 and a molecular weight of 526.56 g/mol. Its IUPAC name is 1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 134829007
• Molecular Formula: C24H33F3N6O4
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.25
• IUPAC Name: 1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: C[C@@H]1COC(=O)CCCn2cc(nn2)CO[C@H](CN(C)C(=O)Nc2ccccc2C(F)(F)F)[C@H](C)CN1
• InChI: InChI=1S/C24H33F3N6O4/c1-16-11-28-17(2)14-37-22(34)9-6-10-33-12-18(30-31-33)15-36-21(16)13-32(3)23(35)29-20-8-5-4-7-19(20)24(25,26)27/h4-5,7-8,12,16-17,21,28H,6,9-11,13-15H2,1-3H3,(H,29,35)/t16-,17-,21-/m1/s1
• InChIKey: XFCYMKZNIOUTGZ-CBGDNZLLSA-N
• XLogP: 3.30
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea (CID 134829007) is 1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea is C[C@@H]1COC(=O)CCCn2cc(nn2)CO[C@H](CN(C)C(=O)Nc2ccccc2C(F)(F)F)[C@H](C)CN1.

What is the InChIKey of 1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?

The InChIKey is XFCYMKZNIOUTGZ-CBGDNZLLSA-N. The full InChI is InChI=1S/C24H33F3N6O4/c1-16-11-28-17(2)14-37-22(34)9-6-10-33-12-18(30-31-33)15-36-21(16)13-32(3)23(35)29-20-8-5-4-7-19(20)24(25,26)27/h4-5,7-8,12,16-17,21,28H,6,9-11,13-15H2,1-3H3,(H,29,35)/t16-,17-,21-/m1/s1.

What are the key properties of 1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?

1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 526.56 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 134829007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).