N-[4-[2-fluoro-4-[3-[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide

C30H29F4N3O4 — CID 161070346

About N-[4-[2-fluoro-4-[3-[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide

N-[4-[2-fluoro-4-[3-[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 161070346) has the molecular formula C30H29F4N3O4 and a molecular weight of 571.57 g/mol. Its IUPAC name is N-[4-[2-fluoro-4-[3-[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[2-fluoro-4-[3-[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
• PubChem CID: 161070346
• Molecular Formula: C30H29F4N3O4
• Molecular Weight: 571.57 g/mol
• Exact Mass: 571.21
• IUPAC Name: N-[4-[2-fluoro-4-[3-[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
• SMILES: O=C(Cc1cc(N2CCC(O)CC2)cc(C(F)(F)F)c1)Cc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)c(F)c1
• InChI: InChI=1S/C30H29F4N3O4/c31-26-15-18(1-4-27(26)41-25-5-8-35-28(17-25)36-29(40)20-2-3-20)13-24(39)14-19-11-21(30(32,33)34)16-22(12-19)37-9-6-23(38)7-10-37/h1,4-5,8,11-12,15-17,20,23,38H,2-3,6-7,9-10,13-14H2,(H,35,36,40)
• InChIKey: UEONGPVRGDIREG-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.57
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-4-[3-[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[2-fluoro-4-[3-[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide (CID 161070346) is N-[4-[2-fluoro-4-[3-[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[2-fluoro-4-[3-[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[2-fluoro-4-[3-[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide is O=C(Cc1cc(N2CCC(O)CC2)cc(C(F)(F)F)c1)Cc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)c(F)c1.

What is the InChIKey of N-[4-[2-fluoro-4-[3-[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?

The InChIKey is UEONGPVRGDIREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N3O4/c31-26-15-18(1-4-27(26)41-25-5-8-35-28(17-25)36-29(40)20-2-3-20)13-24(39)14-19-11-21(30(32,33)34)16-22(12-19)37-9-6-23(38)7-10-37/h1,4-5,8,11-12,15-17,20,23,38H,2-3,6-7,9-10,13-14H2,(H,35,36,40).

What are the key properties of N-[4-[2-fluoro-4-[3-[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?

N-[4-[2-fluoro-4-[3-[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 571.57 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-fluoro-4-[3-[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 161070346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).