(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide

C23H23ClF3N3O4 — CID 34897079

About (2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide

(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide (PubChem CID 34897079) has the molecular formula C23H23ClF3N3O4 and a molecular weight of 497.90 g/mol. Its IUPAC name is (2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide
• PubChem CID: 34897079
• Molecular Formula: C23H23ClF3N3O4
• Molecular Weight: 497.90 g/mol
• Exact Mass: 497.13
• IUPAC Name: (2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide
• SMILES: C[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
• InChI: InChI=1S/C23H23ClF3N3O4/c1-14(21(31)28-17-7-6-15(24)12-16(17)23(25,26)27)29-8-10-30(11-9-29)22(32)20-13-33-18-4-2-3-5-19(18)34-20/h2-7,12,14,20H,8-11,13H2,1H3,(H,28,31)/t14-,20+/m1/s1
• InChIKey: LIGZZXKIAQZQKS-VLIAUNLRSA-N
• XLogP: 3.67
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.90
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide?

The IUPAC name of (2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide (CID 34897079) is (2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide.

What is the SMILES notation for (2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide?

The canonical SMILES for (2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide is C[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1.

What is the InChIKey of (2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide?

The InChIKey is LIGZZXKIAQZQKS-VLIAUNLRSA-N. The full InChI is InChI=1S/C23H23ClF3N3O4/c1-14(21(31)28-17-7-6-15(24)12-16(17)23(25,26)27)29-8-10-30(11-9-29)22(32)20-13-33-18-4-2-3-5-19(18)34-20/h2-7,12,14,20H,8-11,13H2,1H3,(H,28,31)/t14-,20+/m1/s1.

What are the key properties of (2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide?

(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide has a molecular weight of 497.90 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 34897079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).