N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-heptan-4-yl-1,3-thiazole-4-carboxamide;3-methylheptane-2,5-dione

C33H42F2N2O3S — CID 142982982

IUPACN-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-heptan-4-yl-1,3-thiazole-4-carboxamide;3-methylheptane-2,5-dione
SMILESCCC(=O)CC(C)C(C)=O.CCCC(CCC)c1nc(C(=O)Nc2ccccc2-c2cccc(C(C)(F)F)c2)cs1
InChIInChI=1S/C25H28F2N2OS.C8H14O2/c1-4-9-17(10-5-2)24-29-22(16-31-24)23(30)28-21-14-7-6-13-20(21)18-11-8-12-19(15-18)25(3,26)27;1-4-8(10)5-6(2)7(3)9/h6-8,11-17H,4-5,9-10H2,1-3H3,(H,28,30);6H,4-5H2,1-3H3
InChIKeyJJZQXGKLSLHAFT-UHFFFAOYSA-N
MW584.77 g/mol
LogP9.44
Rot. Bonds13

About N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-heptan-4-yl-1,3-thiazole-4-carboxamide;3-methylheptane-2,5-dione

N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-heptan-4-yl-1,3-thiazole-4-carboxamide;3-methylheptane-2,5-dione (PubChem CID 142982982) has the molecular formula C33H42F2N2O3S and a molecular weight of 584.77 g/mol. Its IUPAC name is N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-heptan-4-yl-1,3-thiazole-4-carboxamide;3-methylheptane-2,5-dione.

Molecular Properties

Compound NameN-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-heptan-4-yl-1,3-thiazole-4-carboxamide;3-methylheptane-2,5-dione
PubChem CID142982982
Molecular FormulaC33H42F2N2O3S
Molecular Weight584.77 g/mol
Exact Mass584.29
IUPAC NameN-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-heptan-4-yl-1,3-thiazole-4-carboxamide;3-methylheptane-2,5-dione
SMILESCCC(=O)CC(C)C(C)=O.CCCC(CCC)c1nc(C(=O)Nc2ccccc2-c2cccc(C(C)(F)F)c2)cs1
InChIInChI=1S/C25H28F2N2OS.C8H14O2/c1-4-9-17(10-5-2)24-29-22(16-31-24)23(30)28-21-14-7-6-13-20(21)18-11-8-12-19(15-18)25(3,26)27;1-4-8(10)5-6(2)7(3)9/h6-8,11-17H,4-5,9-10H2,1-3H3,(H,28,30);6H,4-5H2,1-3H3
InChIKeyJJZQXGKLSLHAFT-UHFFFAOYSA-N
XLogP9.44
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-heptan-4-yl-1,3-thiazole-4-carboxamide;3-methylheptane-2,5-dione?
The IUPAC name of N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-heptan-4-yl-1,3-thiazole-4-carboxamide;3-methylheptane-2,5-dione (CID 142982982) is N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-heptan-4-yl-1,3-thiazole-4-carboxamide;3-methylheptane-2,5-dione.
What is the SMILES notation for N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-heptan-4-yl-1,3-thiazole-4-carboxamide;3-methylheptane-2,5-dione?
The canonical SMILES for N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-heptan-4-yl-1,3-thiazole-4-carboxamide;3-methylheptane-2,5-dione is CCC(=O)CC(C)C(C)=O.CCCC(CCC)c1nc(C(=O)Nc2ccccc2-c2cccc(C(C)(F)F)c2)cs1.
What is the InChIKey of N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-heptan-4-yl-1,3-thiazole-4-carboxamide;3-methylheptane-2,5-dione?
The InChIKey is JJZQXGKLSLHAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N2OS.C8H14O2/c1-4-9-17(10-5-2)24-29-22(16-31-24)23(30)28-21-14-7-6-13-20(21)18-11-8-12-19(15-18)25(3,26)27;1-4-8(10)5-6(2)7(3)9/h6-8,11-17H,4-5,9-10H2,1-3H3,(H,28,30);6H,4-5H2,1-3H3.
What are the key properties of N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-heptan-4-yl-1,3-thiazole-4-carboxamide;3-methylheptane-2,5-dione?
N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-heptan-4-yl-1,3-thiazole-4-carboxamide;3-methylheptane-2,5-dione has a molecular weight of 584.77 g/mol, XLogP of 9.44, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-heptan-4-yl-1,3-thiazole-4-carboxamide;3-methylheptane-2,5-dione is sourced from PubChem (CID 142982982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).