2-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one

C24H28ClF2N3O4 — CID 58762635

IUPAC2-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one
SMILESCc1nc(CC2=C(O)CC(CCc3ccc(OC(F)F)c(Cl)c3)(C3CCCC3)OC2=O)n(C)n1
InChIInChI=1S/C24H28ClF2N3O4/c1-14-28-21(30(2)29-14)12-17-19(31)13-24(34-22(17)32,16-5-3-4-6-16)10-9-15-7-8-20(18(25)11-15)33-23(26)27/h7-8,11,16,23,31H,3-6,9-10,12-13H2,1-2H3
InChIKeyMVWRBPKNKICMKF-UHFFFAOYSA-N
MW495.95 g/mol
LogP5.24
Rot. Bonds8

About 2-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one

2-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762635) has the molecular formula C24H28ClF2N3O4 and a molecular weight of 495.95 g/mol. Its IUPAC name is 2-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one
PubChem CID58762635
Molecular FormulaC24H28ClF2N3O4
Molecular Weight495.95 g/mol
Exact Mass495.17
IUPAC Name2-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one
SMILESCc1nc(CC2=C(O)CC(CCc3ccc(OC(F)F)c(Cl)c3)(C3CCCC3)OC2=O)n(C)n1
InChIInChI=1S/C24H28ClF2N3O4/c1-14-28-21(30(2)29-14)12-17-19(31)13-24(34-22(17)32,16-5-3-4-6-16)10-9-15-7-8-20(18(25)11-15)33-23(26)27/h7-8,11,16,23,31H,3-6,9-10,12-13H2,1-2H3
InChIKeyMVWRBPKNKICMKF-UHFFFAOYSA-N
XLogP5.24
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.95
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one (CID 58762635) is 2-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 2-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one is Cc1nc(CC2=C(O)CC(CCc3ccc(OC(F)F)c(Cl)c3)(C3CCCC3)OC2=O)n(C)n1.
What is the InChIKey of 2-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is MVWRBPKNKICMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF2N3O4/c1-14-28-21(30(2)29-14)12-17-19(31)13-24(34-22(17)32,16-5-3-4-6-16)10-9-15-7-8-20(18(25)11-15)33-23(26)27/h7-8,11,16,23,31H,3-6,9-10,12-13H2,1-2H3.
What are the key properties of 2-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one?
2-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 495.95 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).