(2E,3E)-5-[[(2S)-2-(aminomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienamide

C24H31ClF3N3O3S — CID 134548410

About (2E,3E)-5-[[(2S)-2-(aminomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienamide

(2E,3E)-5-[[(2S)-2-(aminomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienamide (PubChem CID 134548410) has the molecular formula C24H31ClF3N3O3S and a molecular weight of 534.04 g/mol. Its IUPAC name is (2E,3E)-5-[[(2S)-2-(aminomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienamide.

Molecular Properties

• Compound Name: (2E,3E)-5-[[(2S)-2-(aminomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienamide
• PubChem CID: 134548410
• Molecular Formula: C24H31ClF3N3O3S
• Molecular Weight: 534.04 g/mol
• Exact Mass: 533.17
• IUPAC Name: (2E,3E)-5-[[(2S)-2-(aminomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienamide
• SMILES: C=C(CN1CCC[C@H]1CN)/C(=C\C(=C/C)C(=O)NCc1cc(Cl)ccc1S(=O)(=O)CC)C(F)(F)F
• InChI: InChI=1S/C24H31ClF3N3O3S/c1-4-17(12-21(24(26,27)28)16(3)15-31-10-6-7-20(31)13-29)23(32)30-14-18-11-19(25)8-9-22(18)35(33,34)5-2/h4,8-9,11-12,20H,3,5-7,10,13-15,29H2,1-2H3,(H,30,32)/b17-4+,21-12+/t20-/m0/s1
• InChIKey: PNJNHRDMDKARQE-OVCONPEUSA-N
• XLogP: 4.16
• TPSA: 92.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.04
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-5-[[(2S)-2-(aminomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienamide?

The IUPAC name of (2E,3E)-5-[[(2S)-2-(aminomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienamide (CID 134548410) is (2E,3E)-5-[[(2S)-2-(aminomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienamide.

What is the SMILES notation for (2E,3E)-5-[[(2S)-2-(aminomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienamide?

The canonical SMILES for (2E,3E)-5-[[(2S)-2-(aminomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienamide is C=C(CN1CCC[C@H]1CN)/C(=C\C(=C/C)C(=O)NCc1cc(Cl)ccc1S(=O)(=O)CC)C(F)(F)F.

What is the InChIKey of (2E,3E)-5-[[(2S)-2-(aminomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienamide?

The InChIKey is PNJNHRDMDKARQE-OVCONPEUSA-N. The full InChI is InChI=1S/C24H31ClF3N3O3S/c1-4-17(12-21(24(26,27)28)16(3)15-31-10-6-7-20(31)13-29)23(32)30-14-18-11-19(25)8-9-22(18)35(33,34)5-2/h4,8-9,11-12,20H,3,5-7,10,13-15,29H2,1-2H3,(H,30,32)/b17-4+,21-12+/t20-/m0/s1.

What are the key properties of (2E,3E)-5-[[(2S)-2-(aminomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienamide?

(2E,3E)-5-[[(2S)-2-(aminomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienamide has a molecular weight of 534.04 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,3E)-5-[[(2S)-2-(aminomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienamide is sourced from PubChem (CID 134548410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).