(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(trifluoromethyl)phenyl]propanamide

C26H20ClF3N6O2 — CID 59402061

About (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(trifluoromethyl)phenyl]propanamide

(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 59402061) has the molecular formula C26H20ClF3N6O2 and a molecular weight of 540.93 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 59402061
• Molecular Formula: C26H20ClF3N6O2
• Molecular Weight: 540.93 g/mol
• Exact Mass: 540.13
• IUPAC Name: (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(trifluoromethyl)phenyl]propanamide
• SMILES: O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C26H20ClF3N6O2/c27-20-9-12-23(36-16-31-34-35-36)18(15-20)6-13-24(37)33-22(14-17-4-2-1-3-5-17)25(38)32-21-10-7-19(8-11-21)26(28,29)30/h1-13,15-16,22H,14H2,(H,32,38)(H,33,37)/b13-6+/t22-/m0/s1
• InChIKey: NMAQRVLTRHJTSX-YUWCZGPHSA-N
• XLogP: 4.71
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.93
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(trifluoromethyl)phenyl]propanamide (CID 59402061) is (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(trifluoromethyl)phenyl]propanamide.

What is the SMILES notation for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(trifluoromethyl)phenyl]propanamide?

The canonical SMILES for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(trifluoromethyl)phenyl]propanamide is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1.

What is the InChIKey of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(trifluoromethyl)phenyl]propanamide?

The InChIKey is NMAQRVLTRHJTSX-YUWCZGPHSA-N. The full InChI is InChI=1S/C26H20ClF3N6O2/c27-20-9-12-23(36-16-31-34-35-36)18(15-20)6-13-24(37)33-22(14-17-4-2-1-3-5-17)25(38)32-21-10-7-19(8-11-21)26(28,29)30/h1-13,15-16,22H,14H2,(H,32,38)(H,33,37)/b13-6+/t22-/m0/s1.

What are the key properties of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(trifluoromethyl)phenyl]propanamide?

(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 540.93 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 59402061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).