[2-methyl-1-[6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]propan-2-yl]carbamic acid

C33H37F6N5O4 — CID 175456123

About [2-methyl-1-[6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]propan-2-yl]carbamic acid

[2-methyl-1-[6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]propan-2-yl]carbamic acid (PubChem CID 175456123) has the molecular formula C33H37F6N5O4 and a molecular weight of 681.68 g/mol. Its IUPAC name is [2-methyl-1-[6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]propan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [2-methyl-1-[6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]propan-2-yl]carbamic acid
• PubChem CID: 175456123
• Molecular Formula: C33H37F6N5O4
• Molecular Weight: 681.68 g/mol
• Exact Mass: 681.27
• IUPAC Name: [2-methyl-1-[6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]propan-2-yl]carbamic acid
• SMILES: C=CCCC(OCc1ccccc1)(c1nnc(-c2nc(N3CCC[C@H]3CC=C)c(C(F)(F)F)cc2CC(C)(C)NC(=O)O)o1)C(F)(F)F
• InChI: InChI=1S/C33H37F6N5O4/c1-5-7-16-31(33(37,38)39,47-20-21-13-9-8-10-14-21)28-43-42-27(48-28)25-22(19-30(3,4)41-29(45)46)18-24(32(34,35)36)26(40-25)44-17-11-15-23(44)12-6-2/h5-6,8-10,13-14,18,23,41H,1-2,7,11-12,15-17,19-20H2,3-4H3,(H,45,46)/t23-,31?/m1/s1
• InChIKey: YTJCYUSZMRPTOR-WNEYBHKTSA-N
• XLogP: 8.22
• TPSA: 113.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.68
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]propan-2-yl]carbamic acid?

The IUPAC name of [2-methyl-1-[6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]propan-2-yl]carbamic acid (CID 175456123) is [2-methyl-1-[6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]propan-2-yl]carbamic acid.

What is the SMILES notation for [2-methyl-1-[6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]propan-2-yl]carbamic acid?

The canonical SMILES for [2-methyl-1-[6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]propan-2-yl]carbamic acid is C=CCCC(OCc1ccccc1)(c1nnc(-c2nc(N3CCC[C@H]3CC=C)c(C(F)(F)F)cc2CC(C)(C)NC(=O)O)o1)C(F)(F)F.

What is the InChIKey of [2-methyl-1-[6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]propan-2-yl]carbamic acid?

The InChIKey is YTJCYUSZMRPTOR-WNEYBHKTSA-N. The full InChI is InChI=1S/C33H37F6N5O4/c1-5-7-16-31(33(37,38)39,47-20-21-13-9-8-10-14-21)28-43-42-27(48-28)25-22(19-30(3,4)41-29(45)46)18-24(32(34,35)36)26(40-25)44-17-11-15-23(44)12-6-2/h5-6,8-10,13-14,18,23,41H,1-2,7,11-12,15-17,19-20H2,3-4H3,(H,45,46)/t23-,31?/m1/s1.

What are the key properties of [2-methyl-1-[6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]propan-2-yl]carbamic acid?

[2-methyl-1-[6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]propan-2-yl]carbamic acid has a molecular weight of 681.68 g/mol, XLogP of 8.22, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-1-[6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]propan-2-yl]carbamic acid is sourced from PubChem (CID 175456123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).