N-[[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-2-oxo-5,6-dihydro-1H-1,3-diazocin-8-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide

C29H31ClF3N3O3 — CID 162565057

About N-[[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-2-oxo-5,6-dihydro-1H-1,3-diazocin-8-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide

N-[[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-2-oxo-5,6-dihydro-1H-1,3-diazocin-8-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide (PubChem CID 162565057) has the molecular formula C29H31ClF3N3O3 and a molecular weight of 562.03 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-2-oxo-5,6-dihydro-1H-1,3-diazocin-8-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-2-oxo-5,6-dihydro-1H-1,3-diazocin-8-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
• PubChem CID: 162565057
• Molecular Formula: C29H31ClF3N3O3
• Molecular Weight: 562.03 g/mol
• Exact Mass: 561.20
• IUPAC Name: N-[[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-2-oxo-5,6-dihydro-1H-1,3-diazocin-8-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
• SMILES: CC(Oc1ccc(C2=NC(=O)NC(c3cc(CNC(=O)C(C)(C)C(F)(F)F)ccc3Cl)=CCC2)cc1)C1CC1
• InChI: InChI=1S/C29H31ClF3N3O3/c1-17(19-8-9-19)39-21-12-10-20(11-13-21)24-5-4-6-25(36-27(38)35-24)22-15-18(7-14-23(22)30)16-34-26(37)28(2,3)29(31,32)33/h6-7,10-15,17,19H,4-5,8-9,16H2,1-3H3,(H,34,37)(H,36,38)
• InChIKey: XKVRRGJLCYEJDJ-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.03
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-2-oxo-5,6-dihydro-1H-1,3-diazocin-8-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide?

The IUPAC name of N-[[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-2-oxo-5,6-dihydro-1H-1,3-diazocin-8-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide (CID 162565057) is N-[[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-2-oxo-5,6-dihydro-1H-1,3-diazocin-8-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide.

What is the SMILES notation for N-[[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-2-oxo-5,6-dihydro-1H-1,3-diazocin-8-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide?

The canonical SMILES for N-[[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-2-oxo-5,6-dihydro-1H-1,3-diazocin-8-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide is CC(Oc1ccc(C2=NC(=O)NC(c3cc(CNC(=O)C(C)(C)C(F)(F)F)ccc3Cl)=CCC2)cc1)C1CC1.

What is the InChIKey of N-[[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-2-oxo-5,6-dihydro-1H-1,3-diazocin-8-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide?

The InChIKey is XKVRRGJLCYEJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N3O3/c1-17(19-8-9-19)39-21-12-10-20(11-13-21)24-5-4-6-25(36-27(38)35-24)22-15-18(7-14-23(22)30)16-34-26(37)28(2,3)29(31,32)33/h6-7,10-15,17,19H,4-5,8-9,16H2,1-3H3,(H,34,37)(H,36,38).

What are the key properties of N-[[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-2-oxo-5,6-dihydro-1H-1,3-diazocin-8-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide?

N-[[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-2-oxo-5,6-dihydro-1H-1,3-diazocin-8-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide has a molecular weight of 562.03 g/mol, XLogP of 7.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-2-oxo-5,6-dihydro-1H-1,3-diazocin-8-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide is sourced from PubChem (CID 162565057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).