3-[4-(1,1-difluoroethoxy)phenyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methylbenzamide

C27H29F2N3O3 — CID 143960636

About 3-[4-(1,1-difluoroethoxy)phenyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methylbenzamide

3-[4-(1,1-difluoroethoxy)phenyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methylbenzamide (PubChem CID 143960636) has the molecular formula C27H29F2N3O3 and a molecular weight of 481.54 g/mol. Its IUPAC name is 3-[4-(1,1-difluoroethoxy)phenyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 3-[4-(1,1-difluoroethoxy)phenyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methylbenzamide
• PubChem CID: 143960636
• Molecular Formula: C27H29F2N3O3
• Molecular Weight: 481.54 g/mol
• Exact Mass: 481.22
• IUPAC Name: 3-[4-(1,1-difluoroethoxy)phenyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methylbenzamide
• SMILES: Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(C)(F)F)cc1
• InChI: InChI=1S/C27H29F2N3O3/c1-17-15-32(16-18(2)34-17)25-13-10-21(14-30-25)31-26(33)24-7-5-6-23(19(24)3)20-8-11-22(12-9-20)35-27(4,28)29/h5-14,17-18H,15-16H2,1-4H3,(H,31,33)/t17-,18+
• InChIKey: VBZHAZYVXRCTSN-HDICACEKSA-N
• XLogP: 5.91
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.54
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluoroethoxy)phenyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methylbenzamide?

The IUPAC name of 3-[4-(1,1-difluoroethoxy)phenyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methylbenzamide (CID 143960636) is 3-[4-(1,1-difluoroethoxy)phenyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methylbenzamide.

What is the SMILES notation for 3-[4-(1,1-difluoroethoxy)phenyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methylbenzamide?

The canonical SMILES for 3-[4-(1,1-difluoroethoxy)phenyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methylbenzamide is Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(C)(F)F)cc1.

What is the InChIKey of 3-[4-(1,1-difluoroethoxy)phenyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methylbenzamide?

The InChIKey is VBZHAZYVXRCTSN-HDICACEKSA-N. The full InChI is InChI=1S/C27H29F2N3O3/c1-17-15-32(16-18(2)34-17)25-13-10-21(14-30-25)31-26(33)24-7-5-6-23(19(24)3)20-8-11-22(12-9-20)35-27(4,28)29/h5-14,17-18H,15-16H2,1-4H3,(H,31,33)/t17-,18+.

What are the key properties of 3-[4-(1,1-difluoroethoxy)phenyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methylbenzamide?

3-[4-(1,1-difluoroethoxy)phenyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methylbenzamide has a molecular weight of 481.54 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,1-difluoroethoxy)phenyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methylbenzamide is sourced from PubChem (CID 143960636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).