[(2R)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate

C27H30F6N6O5 — CID 10232991

IUPAC[(2R)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C27H30F6N6O5/c1-5-6-7-17(21(40)22(41)36-19-8-9-34-37-19)35-24(42)43-18(25(2,3)4)13-20-38-39-23(44-20)14-10-15(26(28,29)30)12-16(11-14)27(31,32)33/h8-12,17-18H,5-7,13H2,1-4H3,(H,35,42)(H2,34,36,37,41)/t17-,18+/m0/s1
InChIKeyJSOOGJOPEWFAHE-ZWKOTPCHSA-N
MW632.56 g/mol
LogP5.95
Rot. Bonds11

About [(2R)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate

[(2R)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate (PubChem CID 10232991) has the molecular formula C27H30F6N6O5 and a molecular weight of 632.56 g/mol. Its IUPAC name is [(2R)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate.

Molecular Properties

Compound Name[(2R)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
PubChem CID10232991
Molecular FormulaC27H30F6N6O5
Molecular Weight632.56 g/mol
Exact Mass632.22
IUPAC Name[(2R)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C27H30F6N6O5/c1-5-6-7-17(21(40)22(41)36-19-8-9-34-37-19)35-24(42)43-18(25(2,3)4)13-20-38-39-23(44-20)14-10-15(26(28,29)30)12-16(11-14)27(31,32)33/h8-12,17-18H,5-7,13H2,1-4H3,(H,35,42)(H2,34,36,37,41)/t17-,18+/m0/s1
InChIKeyJSOOGJOPEWFAHE-ZWKOTPCHSA-N
XLogP5.95
TPSA152.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.56
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The IUPAC name of [(2R)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate (CID 10232991) is [(2R)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate.
What is the SMILES notation for [(2R)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The canonical SMILES for [(2R)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1.
What is the InChIKey of [(2R)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The InChIKey is JSOOGJOPEWFAHE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C27H30F6N6O5/c1-5-6-7-17(21(40)22(41)36-19-8-9-34-37-19)35-24(42)43-18(25(2,3)4)13-20-38-39-23(44-20)14-10-15(26(28,29)30)12-16(11-14)27(31,32)33/h8-12,17-18H,5-7,13H2,1-4H3,(H,35,42)(H2,34,36,37,41)/t17-,18+/m0/s1.
What are the key properties of [(2R)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
[(2R)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate has a molecular weight of 632.56 g/mol, XLogP of 5.95, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate is sourced from PubChem (CID 10232991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).