2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate

C31H35ClF3N3O4 — CID 10145508

About 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate

2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate (PubChem CID 10145508) has the molecular formula C31H35ClF3N3O4 and a molecular weight of 606.09 g/mol. Its IUPAC name is 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate.

Molecular Properties

• Compound Name: 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
• PubChem CID: 10145508
• Molecular Formula: C31H35ClF3N3O4
• Molecular Weight: 606.09 g/mol
• Exact Mass: 605.23
• IUPAC Name: 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
• SMILES: CCN(CC)CCOC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1)NC(=O)c1c(C)cccc1Cl
• InChI: InChI=1S/C31H35ClF3N3O4/c1-6-38(7-2)15-16-42-30(41)25(36-28(39)26-19(3)9-8-10-24(26)32)18-21-11-13-22(14-12-21)27-23(31(33,34)35)17-20(4)37(5)29(27)40/h8-14,17,25H,6-7,15-16,18H2,1-5H3,(H,36,39)/t25-/m0/s1
• InChIKey: VZEUSYLHBFVKFM-VWLOTQADSA-N
• XLogP: 5.57
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.09
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?

The IUPAC name of 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate (CID 10145508) is 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate.

What is the SMILES notation for 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?

The canonical SMILES for 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate is CCN(CC)CCOC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1)NC(=O)c1c(C)cccc1Cl.

What is the InChIKey of 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?

The InChIKey is VZEUSYLHBFVKFM-VWLOTQADSA-N. The full InChI is InChI=1S/C31H35ClF3N3O4/c1-6-38(7-2)15-16-42-30(41)25(36-28(39)26-19(3)9-8-10-24(26)32)18-21-11-13-22(14-12-21)27-23(31(33,34)35)17-20(4)37(5)29(27)40/h8-14,17,25H,6-7,15-16,18H2,1-5H3,(H,36,39)/t25-/m0/s1.

What are the key properties of 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?

2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate has a molecular weight of 606.09 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate is sourced from PubChem (CID 10145508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).