3-[2-cyclopropyl-4-[[6-[4-(1,1-difluoroethyl)phenyl]-3,3-dimethyl-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C30H29F2N3O4S — CID 136931453

IUPAC3-[2-cyclopropyl-4-[[6-[4-(1,1-difluoroethyl)phenyl]-3,3-dimethyl-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1(C)Cc2cc(-c3ccc(C(C)(F)F)cc3)ccc2N(S(=O)(=O)c2ccc(-c3noc(=O)[nH]3)c(C3CC3)c2)C1
InChIInChI=1S/C30H29F2N3O4S/c1-29(2)16-21-14-20(18-6-9-22(10-7-18)30(3,31)32)8-13-26(21)35(17-29)40(37,38)23-11-12-24(25(15-23)19-4-5-19)27-33-28(36)39-34-27/h6-15,19H,4-5,16-17H2,1-3H3,(H,33,34,36)
InChIKeyBZKBVJYMYAFWCK-UHFFFAOYSA-N
MW565.64 g/mol
LogP6.46
Rot. Bonds6

About 3-[2-cyclopropyl-4-[[6-[4-(1,1-difluoroethyl)phenyl]-3,3-dimethyl-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-cyclopropyl-4-[[6-[4-(1,1-difluoroethyl)phenyl]-3,3-dimethyl-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136931453) has the molecular formula C30H29F2N3O4S and a molecular weight of 565.64 g/mol. Its IUPAC name is 3-[2-cyclopropyl-4-[[6-[4-(1,1-difluoroethyl)phenyl]-3,3-dimethyl-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-cyclopropyl-4-[[6-[4-(1,1-difluoroethyl)phenyl]-3,3-dimethyl-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136931453
Molecular FormulaC30H29F2N3O4S
Molecular Weight565.64 g/mol
Exact Mass565.18
IUPAC Name3-[2-cyclopropyl-4-[[6-[4-(1,1-difluoroethyl)phenyl]-3,3-dimethyl-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1(C)Cc2cc(-c3ccc(C(C)(F)F)cc3)ccc2N(S(=O)(=O)c2ccc(-c3noc(=O)[nH]3)c(C3CC3)c2)C1
InChIInChI=1S/C30H29F2N3O4S/c1-29(2)16-21-14-20(18-6-9-22(10-7-18)30(3,31)32)8-13-26(21)35(17-29)40(37,38)23-11-12-24(25(15-23)19-4-5-19)27-33-28(36)39-34-27/h6-15,19H,4-5,16-17H2,1-3H3,(H,33,34,36)
InChIKeyBZKBVJYMYAFWCK-UHFFFAOYSA-N
XLogP6.46
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-cyclopropyl-4-[[6-[4-(1,1-difluoroethyl)phenyl]-3,3-dimethyl-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclopropyl-4-[[6-[4-(1,1-difluoroethyl)phenyl]-3,3-dimethyl-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-cyclopropyl-4-[[6-[4-(1,1-difluoroethyl)phenyl]-3,3-dimethyl-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 136931453) is 3-[2-cyclopropyl-4-[[6-[4-(1,1-difluoroethyl)phenyl]-3,3-dimethyl-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-cyclopropyl-4-[[6-[4-(1,1-difluoroethyl)phenyl]-3,3-dimethyl-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-cyclopropyl-4-[[6-[4-(1,1-difluoroethyl)phenyl]-3,3-dimethyl-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CC1(C)Cc2cc(-c3ccc(C(C)(F)F)cc3)ccc2N(S(=O)(=O)c2ccc(-c3noc(=O)[nH]3)c(C3CC3)c2)C1.
What is the InChIKey of 3-[2-cyclopropyl-4-[[6-[4-(1,1-difluoroethyl)phenyl]-3,3-dimethyl-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is BZKBVJYMYAFWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O4S/c1-29(2)16-21-14-20(18-6-9-22(10-7-18)30(3,31)32)8-13-26(21)35(17-29)40(37,38)23-11-12-24(25(15-23)19-4-5-19)27-33-28(36)39-34-27/h6-15,19H,4-5,16-17H2,1-3H3,(H,33,34,36).
What are the key properties of 3-[2-cyclopropyl-4-[[6-[4-(1,1-difluoroethyl)phenyl]-3,3-dimethyl-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-cyclopropyl-4-[[6-[4-(1,1-difluoroethyl)phenyl]-3,3-dimethyl-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 565.64 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyclopropyl-4-[[6-[4-(1,1-difluoroethyl)phenyl]-3,3-dimethyl-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136931453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).