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

C28H32F6N6O4 — CID 87987275

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

[(2S)-1-[4-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-yl]-3,3-dimethylbutan-2-yl]-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid (PubChem CID 87987275) has the molecular formula C28H32F6N6O4 and a molecular weight of 630.59 g/mol. Its IUPAC name is [(2S)-1-[4-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-yl]-3,3-dimethylbutan-2-yl]-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[4-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-yl]-3,3-dimethylbutan-2-yl]-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid
• PubChem CID: 87987275
• Molecular Formula: C28H32F6N6O4
• Molecular Weight: 630.59 g/mol
• Exact Mass: 630.24
• IUPAC Name: [(2S)-1-[4-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-yl]-3,3-dimethylbutan-2-yl]-[(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](Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)C(C)(C)C
• InChI: InChI=1S/C28H32F6N6O4/c1-5-6-7-20(23(41)24(42)37-22-8-9-36-38-22)40(25(43)44)21(26(2,3)4)14-39-13-19(35-15-39)16-10-17(27(29,30)31)12-18(11-16)28(32,33)34/h8-13,15,20-21H,5-7,14H2,1-4H3,(H,43,44)(H2,36,37,38,42)/t20-,21+/m0/s1
• InChIKey: INCABBQCNCQMOW-LEWJYISDSA-N
• XLogP: 6.47
• TPSA: 133.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.59
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[4-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-yl]-3,3-dimethylbutan-2-yl]-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid (CID 87987275) is [(2S)-1-[4-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-yl]-3,3-dimethylbutan-2-yl]-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid.

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

The canonical SMILES for [(2S)-1-[4-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-yl]-3,3-dimethylbutan-2-yl]-[(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](Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)C(C)(C)C.

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

The InChIKey is INCABBQCNCQMOW-LEWJYISDSA-N. The full InChI is InChI=1S/C28H32F6N6O4/c1-5-6-7-20(23(41)24(42)37-22-8-9-36-38-22)40(25(43)44)21(26(2,3)4)14-39-13-19(35-15-39)16-10-17(27(29,30)31)12-18(11-16)28(32,33)34/h8-13,15,20-21H,5-7,14H2,1-4H3,(H,43,44)(H2,36,37,38,42)/t20-,21+/m0/s1.

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

[(2S)-1-[4-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-yl]-3,3-dimethylbutan-2-yl]-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid has a molecular weight of 630.59 g/mol, XLogP of 6.47, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[4-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-yl]-3,3-dimethylbutan-2-yl]-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid is sourced from PubChem (CID 87987275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).