[(1S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid

C26H28F6N6O5 — CID 87987418

About [(1S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid

[(1S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid (PubChem CID 87987418) has the molecular formula C26H28F6N6O5 and a molecular weight of 618.54 g/mol. Its IUPAC name is [(1S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(1S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid
• PubChem CID: 87987418
• Molecular Formula: C26H28F6N6O5
• Molecular Weight: 618.54 g/mol
• Exact Mass: 618.20
• IUPAC Name: [(1S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid
• SMILES: CCCC[C@@H](C(=O)C(=O)Nc1ccn[nH]1)N(C(=O)O)[C@H](c1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)C(C)(C)C
• InChI: InChI=1S/C26H28F6N6O5/c1-5-6-7-16(18(39)20(40)34-17-8-9-33-35-17)38(23(41)42)19(24(2,3)4)22-37-36-21(43-22)13-10-14(25(27,28)29)12-15(11-13)26(30,31)32/h8-12,16,19H,5-7H2,1-4H3,(H,41,42)(H2,33,34,35,40)/t16-,19+/m0/s1
• InChIKey: ORXQOERQMIYEGH-QFBILLFUSA-N
• XLogP: 6.33
• TPSA: 154.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.54
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid?

The IUPAC name of [(1S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid (CID 87987418) is [(1S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid.

What is the SMILES notation for [(1S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid?

The canonical SMILES for [(1S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid is CCCC[C@@H](C(=O)C(=O)Nc1ccn[nH]1)N(C(=O)O)[C@H](c1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)C(C)(C)C.

What is the InChIKey of [(1S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid?

The InChIKey is ORXQOERQMIYEGH-QFBILLFUSA-N. The full InChI is InChI=1S/C26H28F6N6O5/c1-5-6-7-16(18(39)20(40)34-17-8-9-33-35-17)38(23(41)42)19(24(2,3)4)22-37-36-21(43-22)13-10-14(25(27,28)29)12-15(11-13)26(30,31)32/h8-12,16,19H,5-7H2,1-4H3,(H,41,42)(H2,33,34,35,40)/t16-,19+/m0/s1.

What are the key properties of [(1S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid?

[(1S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid has a molecular weight of 618.54 g/mol, XLogP of 6.33, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid is sourced from PubChem (CID 87987418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).