N-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C22H19ClF3NO4 — CID 121301090

About N-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 121301090) has the molecular formula C22H19ClF3NO4 and a molecular weight of 453.84 g/mol. Its IUPAC name is N-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 121301090
• Molecular Formula: C22H19ClF3NO4
• Molecular Weight: 453.84 g/mol
• Exact Mass: 453.10
• IUPAC Name: N-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• SMILES: CC1(C)C[C@@H](NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)c2ccc(F)c(Cl)c2O1
• InChI: InChI=1S/C22H19ClF3NO4/c1-20(2)10-14(12-4-5-13(24)17(23)18(12)31-20)27-19(28)21(7-8-21)11-3-6-15-16(9-11)30-22(25,26)29-15/h3-6,9,14H,7-8,10H2,1-2H3,(H,27,28)/t14-/m1/s1
• InChIKey: OFOBYRCVWRMUBR-CQSZACIVSA-N
• XLogP: 5.25
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.84
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The IUPAC name of N-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 121301090) is N-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is CC1(C)C[C@@H](NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)c2ccc(F)c(Cl)c2O1.

What is the InChIKey of N-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The InChIKey is OFOBYRCVWRMUBR-CQSZACIVSA-N. The full InChI is InChI=1S/C22H19ClF3NO4/c1-20(2)10-14(12-4-5-13(24)17(23)18(12)31-20)27-19(28)21(7-8-21)11-3-6-15-16(9-11)30-22(25,26)29-15/h3-6,9,14H,7-8,10H2,1-2H3,(H,27,28)/t14-/m1/s1.

What are the key properties of N-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

N-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 453.84 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 121301090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).