4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydropyridin-2-yl]-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide

C20H20Cl2F3N3O4 — CID 162544792

About 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydropyridin-2-yl]-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide

4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydropyridin-2-yl]-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 162544792) has the molecular formula C20H20Cl2F3N3O4 and a molecular weight of 494.30 g/mol. Its IUPAC name is 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydropyridin-2-yl]-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydropyridin-2-yl]-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 162544792
• Molecular Formula: C20H20Cl2F3N3O4
• Molecular Weight: 494.30 g/mol
• Exact Mass: 493.08
• IUPAC Name: 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydropyridin-2-yl]-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: O=C(Nc1ccc(OC(F)(F)F)c(Cl)c1)N1CC=C(C2=NC=C([C@H](O)CO)CC2Cl)CC1
• InChI: InChI=1S/C20H20Cl2F3N3O4/c21-14-8-13(1-2-17(14)32-20(23,24)25)27-19(31)28-5-3-11(4-6-28)18-15(22)7-12(9-26-18)16(30)10-29/h1-3,8-9,15-16,29-30H,4-7,10H2,(H,27,31)/t15?,16-/m1/s1
• InChIKey: FBWKPIVEWLEGMS-OEMAIJDKSA-N
• XLogP: 4.09
• TPSA: 94.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.30
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydropyridin-2-yl]-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydropyridin-2-yl]-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 162544792) is 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydropyridin-2-yl]-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydropyridin-2-yl]-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydropyridin-2-yl]-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide is O=C(Nc1ccc(OC(F)(F)F)c(Cl)c1)N1CC=C(C2=NC=C([C@H](O)CO)CC2Cl)CC1.

What is the InChIKey of 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydropyridin-2-yl]-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is FBWKPIVEWLEGMS-OEMAIJDKSA-N. The full InChI is InChI=1S/C20H20Cl2F3N3O4/c21-14-8-13(1-2-17(14)32-20(23,24)25)27-19(31)28-5-3-11(4-6-28)18-15(22)7-12(9-26-18)16(30)10-29/h1-3,8-9,15-16,29-30H,4-7,10H2,(H,27,31)/t15?,16-/m1/s1.

What are the key properties of 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydropyridin-2-yl]-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydropyridin-2-yl]-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 494.30 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydropyridin-2-yl]-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 162544792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).