N-[1-[4-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C24H26F5N3O2 — CID 123222963

About N-[1-[4-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[1-[4-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 123222963) has the molecular formula C24H26F5N3O2 and a molecular weight of 483.48 g/mol. Its IUPAC name is N-[1-[4-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
• PubChem CID: 123222963
• Molecular Formula: C24H26F5N3O2
• Molecular Weight: 483.48 g/mol
• Exact Mass: 483.19
• IUPAC Name: N-[1-[4-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
• SMILES: CC(NC(=O)C1(C(F)(F)F)CC1)c1ccc(OC2CCN(c3cccc(C(C)(F)F)n3)C2)cc1
• InChI: InChI=1S/C24H26F5N3O2/c1-15(30-21(33)23(11-12-23)24(27,28)29)16-6-8-17(9-7-16)34-18-10-13-32(14-18)20-5-3-4-19(31-20)22(2,25)26/h3-9,15,18H,10-14H2,1-2H3,(H,30,33)
• InChIKey: OBUSJLSEMIZDJJ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.48
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?

The IUPAC name of N-[1-[4-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 123222963) is N-[1-[4-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[1-[4-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[1-[4-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is CC(NC(=O)C1(C(F)(F)F)CC1)c1ccc(OC2CCN(c3cccc(C(C)(F)F)n3)C2)cc1.

What is the InChIKey of N-[1-[4-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?

The InChIKey is OBUSJLSEMIZDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F5N3O2/c1-15(30-21(33)23(11-12-23)24(27,28)29)16-6-8-17(9-7-16)34-18-10-13-32(14-18)20-5-3-4-19(31-20)22(2,25)26/h3-9,15,18H,10-14H2,1-2H3,(H,30,33).

What are the key properties of N-[1-[4-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?

N-[1-[4-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 483.48 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 123222963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).