(2S)-4,4-difluoro-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide

C19H19F5N6O2 — CID 90646669

About (2S)-4,4-difluoro-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide

(2S)-4,4-difluoro-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide (PubChem CID 90646669) has the molecular formula C19H19F5N6O2 and a molecular weight of 458.39 g/mol. Its IUPAC name is (2S)-4,4-difluoro-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4,4-difluoro-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide
• PubChem CID: 90646669
• Molecular Formula: C19H19F5N6O2
• Molecular Weight: 458.39 g/mol
• Exact Mass: 458.15
• IUPAC Name: (2S)-4,4-difluoro-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide
• SMILES: CNC(=O)[C@@H]1CC(F)(F)CN1C(=O)/C=C/c1ccc(C(F)(F)F)cc1Cn1nnc(C)n1
• InChI: InChI=1S/C19H19F5N6O2/c1-11-26-28-30(27-11)9-13-7-14(19(22,23)24)5-3-12(13)4-6-16(31)29-10-18(20,21)8-15(29)17(32)25-2/h3-7,15H,8-10H2,1-2H3,(H,25,32)/b6-4+/t15-/m0/s1
• InChIKey: CIBKWIVJGFGEJK-DRDHIDPGSA-N
• XLogP: 2.04
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.39
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	1
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)-4,4-difluoro-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-4,4-difluoro-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide (CID 90646669) is (2S)-4,4-difluoro-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-4,4-difluoro-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-4,4-difluoro-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide is CNC(=O)[C@@H]1CC(F)(F)CN1C(=O)/C=C/c1ccc(C(F)(F)F)cc1Cn1nnc(C)n1.

What is the InChIKey of (2S)-4,4-difluoro-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide?

The InChIKey is CIBKWIVJGFGEJK-DRDHIDPGSA-N. The full InChI is InChI=1S/C19H19F5N6O2/c1-11-26-28-30(27-11)9-13-7-14(19(22,23)24)5-3-12(13)4-6-16(31)29-10-18(20,21)8-15(29)17(32)25-2/h3-7,15H,8-10H2,1-2H3,(H,25,32)/b6-4+/t15-/m0/s1.

What are the key properties of (2S)-4,4-difluoro-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide?

(2S)-4,4-difluoro-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 458.39 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4,4-difluoro-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90646669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).