3,5-dichloro-N-[3-[4-[2-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butyl]pyridine-4-carboxamide

C31H29Cl2F4N3O3 — CID 87640084

About 3,5-dichloro-N-[3-[4-[2-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butyl]pyridine-4-carboxamide

3,5-dichloro-N-[3-[4-[2-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butyl]pyridine-4-carboxamide (PubChem CID 87640084) has the molecular formula C31H29Cl2F4N3O3 and a molecular weight of 638.49 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-[4-[2-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[3-[4-[2-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butyl]pyridine-4-carboxamide
• PubChem CID: 87640084
• Molecular Formula: C31H29Cl2F4N3O3
• Molecular Weight: 638.49 g/mol
• Exact Mass: 637.15
• IUPAC Name: 3,5-dichloro-N-[3-[4-[2-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butyl]pyridine-4-carboxamide
• SMILES: CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C2(c3ccc(F)cc3-c3ccc(C(F)(F)F)cc3)OC=CO2)CC1
• InChI: InChI=1S/C31H29Cl2F4N3O3/c1-19(8-11-39-29(41)28-26(32)17-38-18-27(28)33)40-12-9-21(10-13-40)30(42-14-15-43-30)25-7-6-23(34)16-24(25)20-2-4-22(5-3-20)31(35,36)37/h2-7,14-19,21H,8-13H2,1H3,(H,39,41)
• InChIKey: RBYDMFSVABLSSP-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.49
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-[4-[2-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butyl]pyridine-4-carboxamide?

The IUPAC name of 3,5-dichloro-N-[3-[4-[2-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butyl]pyridine-4-carboxamide (CID 87640084) is 3,5-dichloro-N-[3-[4-[2-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butyl]pyridine-4-carboxamide.

What is the SMILES notation for 3,5-dichloro-N-[3-[4-[2-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butyl]pyridine-4-carboxamide?

The canonical SMILES for 3,5-dichloro-N-[3-[4-[2-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butyl]pyridine-4-carboxamide is CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C2(c3ccc(F)cc3-c3ccc(C(F)(F)F)cc3)OC=CO2)CC1.

What is the InChIKey of 3,5-dichloro-N-[3-[4-[2-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butyl]pyridine-4-carboxamide?

The InChIKey is RBYDMFSVABLSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2F4N3O3/c1-19(8-11-39-29(41)28-26(32)17-38-18-27(28)33)40-12-9-21(10-13-40)30(42-14-15-43-30)25-7-6-23(34)16-24(25)20-2-4-22(5-3-20)31(35,36)37/h2-7,14-19,21H,8-13H2,1H3,(H,39,41).

What are the key properties of 3,5-dichloro-N-[3-[4-[2-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butyl]pyridine-4-carboxamide?

3,5-dichloro-N-[3-[4-[2-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butyl]pyridine-4-carboxamide has a molecular weight of 638.49 g/mol, XLogP of 7.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[3-[4-[2-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butyl]pyridine-4-carboxamide is sourced from PubChem (CID 87640084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).