N-[(1S)-2,2-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propyl]-N-[(3S)-1,2-dioxo-1-[(2-oxo-1,3-oxazolidin-3-yl)amino]heptan-3-yl]carbamate

C25H29F3N5O7- — CID 162187491

IUPACN-[(1S)-2,2-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propyl]-N-[(3S)-1,2-dioxo-1-[(2-oxo-1,3-oxazolidin-3-yl)amino]heptan-3-yl]carbamate
SMILESCCCC[C@@H](C(=O)C(=O)NN1CCOC1=O)N(C(=O)[O-])[C@H](c1nnc(-c2ccc(C(F)(F)F)cc2)o1)C(C)(C)C
InChIInChI=1S/C25H30F3N5O7/c1-5-6-7-16(17(34)19(35)31-32-12-13-39-23(32)38)33(22(36)37)18(24(2,3)4)21-30-29-20(40-21)14-8-10-15(11-9-14)25(26,27)28/h8-11,16,18H,5-7,12-13H2,1-4H3,(H,31,35)(H,36,37)/p-1/t16-,18+/m0/s1
InChIKeyZPVUPQFZTLYZKG-FUHWJXTLSA-M
MW568.53 g/mol
LogP3.10
Rot. Bonds10

About N-[(1S)-2,2-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propyl]-N-[(3S)-1,2-dioxo-1-[(2-oxo-1,3-oxazolidin-3-yl)amino]heptan-3-yl]carbamate

N-[(1S)-2,2-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propyl]-N-[(3S)-1,2-dioxo-1-[(2-oxo-1,3-oxazolidin-3-yl)amino]heptan-3-yl]carbamate (PubChem CID 162187491) has the molecular formula C25H29F3N5O7- and a molecular weight of 568.53 g/mol. Its IUPAC name is N-[(1S)-2,2-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propyl]-N-[(3S)-1,2-dioxo-1-[(2-oxo-1,3-oxazolidin-3-yl)amino]heptan-3-yl]carbamate.

Molecular Properties

Compound NameN-[(1S)-2,2-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propyl]-N-[(3S)-1,2-dioxo-1-[(2-oxo-1,3-oxazolidin-3-yl)amino]heptan-3-yl]carbamate
PubChem CID162187491
Molecular FormulaC25H29F3N5O7-
Molecular Weight568.53 g/mol
Exact Mass568.20
IUPAC NameN-[(1S)-2,2-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propyl]-N-[(3S)-1,2-dioxo-1-[(2-oxo-1,3-oxazolidin-3-yl)amino]heptan-3-yl]carbamate
SMILESCCCC[C@@H](C(=O)C(=O)NN1CCOC1=O)N(C(=O)[O-])[C@H](c1nnc(-c2ccc(C(F)(F)F)cc2)o1)C(C)(C)C
InChIInChI=1S/C25H30F3N5O7/c1-5-6-7-16(17(34)19(35)31-32-12-13-39-23(32)38)33(22(36)37)18(24(2,3)4)21-30-29-20(40-21)14-8-10-15(11-9-14)25(26,27)28/h8-11,16,18H,5-7,12-13H2,1-4H3,(H,31,35)(H,36,37)/p-1/t16-,18+/m0/s1
InChIKeyZPVUPQFZTLYZKG-FUHWJXTLSA-M
XLogP3.10
TPSA158.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propyl]-N-[(3S)-1,2-dioxo-1-[(2-oxo-1,3-oxazolidin-3-yl)amino]heptan-3-yl]carbamate?
The IUPAC name of N-[(1S)-2,2-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propyl]-N-[(3S)-1,2-dioxo-1-[(2-oxo-1,3-oxazolidin-3-yl)amino]heptan-3-yl]carbamate (CID 162187491) is N-[(1S)-2,2-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propyl]-N-[(3S)-1,2-dioxo-1-[(2-oxo-1,3-oxazolidin-3-yl)amino]heptan-3-yl]carbamate.
What is the SMILES notation for N-[(1S)-2,2-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propyl]-N-[(3S)-1,2-dioxo-1-[(2-oxo-1,3-oxazolidin-3-yl)amino]heptan-3-yl]carbamate?
The canonical SMILES for N-[(1S)-2,2-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propyl]-N-[(3S)-1,2-dioxo-1-[(2-oxo-1,3-oxazolidin-3-yl)amino]heptan-3-yl]carbamate is CCCC[C@@H](C(=O)C(=O)NN1CCOC1=O)N(C(=O)[O-])[C@H](c1nnc(-c2ccc(C(F)(F)F)cc2)o1)C(C)(C)C.
What is the InChIKey of N-[(1S)-2,2-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propyl]-N-[(3S)-1,2-dioxo-1-[(2-oxo-1,3-oxazolidin-3-yl)amino]heptan-3-yl]carbamate?
The InChIKey is ZPVUPQFZTLYZKG-FUHWJXTLSA-M. The full InChI is InChI=1S/C25H30F3N5O7/c1-5-6-7-16(17(34)19(35)31-32-12-13-39-23(32)38)33(22(36)37)18(24(2,3)4)21-30-29-20(40-21)14-8-10-15(11-9-14)25(26,27)28/h8-11,16,18H,5-7,12-13H2,1-4H3,(H,31,35)(H,36,37)/p-1/t16-,18+/m0/s1.
What are the key properties of N-[(1S)-2,2-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propyl]-N-[(3S)-1,2-dioxo-1-[(2-oxo-1,3-oxazolidin-3-yl)amino]heptan-3-yl]carbamate?
N-[(1S)-2,2-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propyl]-N-[(3S)-1,2-dioxo-1-[(2-oxo-1,3-oxazolidin-3-yl)amino]heptan-3-yl]carbamate has a molecular weight of 568.53 g/mol, XLogP of 3.10, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propyl]-N-[(3S)-1,2-dioxo-1-[(2-oxo-1,3-oxazolidin-3-yl)amino]heptan-3-yl]carbamate is sourced from PubChem (CID 162187491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).