4-[3-chloro-5-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]propane-1,3-diol;(4-nitrophenyl) N-[4-(trifluoromethyl)phenyl]carbamate;hydrochloride

C48H48Cl3F6N7O9 — CID 157312273

About 4-[3-chloro-5-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]propane-1,3-diol;(4-nitrophenyl) N-[4-(trifluoromethyl)phenyl]carbamate;hydrochloride

4-[3-chloro-5-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]propane-1,3-diol;(4-nitrophenyl) N-[4-(trifluoromethyl)phenyl]carbamate;hydrochloride (PubChem CID 157312273) has the molecular formula C48H48Cl3F6N7O9 and a molecular weight of 1087.30 g/mol. Its IUPAC name is 4-[3-chloro-5-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]propane-1,3-diol;(4-nitrophenyl) N-[4-(trifluoromethyl)phenyl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: 4-[3-chloro-5-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]propane-1,3-diol;(4-nitrophenyl) N-[4-(trifluoromethyl)phenyl]carbamate;hydrochloride
• PubChem CID: 157312273
• Molecular Formula: C48H48Cl3F6N7O9
• Molecular Weight: 1087.30 g/mol
• Exact Mass: 1085.25
• IUPAC Name: 4-[3-chloro-5-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]propane-1,3-diol;(4-nitrophenyl) N-[4-(trifluoromethyl)phenyl]carbamate;hydrochloride
• SMILES: Cl.O=C(Nc1ccc(C(F)(F)F)cc1)N1CC=C(c2ncc(C(CO)CO)cc2Cl)CC1.O=C(Nc1ccc(C(F)(F)F)cc1)Oc1ccc([N+](=O)[O-])cc1.OCC(CO)c1cnc(C2=CCNCC2)c(Cl)c1
• InChI: InChI=1S/C21H21ClF3N3O3.C14H9F3N2O4.C13H17ClN2O2.ClH/c22-18-9-14(15(11-29)12-30)10-26-19(18)13-5-7-28(8-6-13)20(31)27-17-3-1-16(2-4-17)21(23,24)25;15-14(16,17)9-1-3-10(4-2-9)18-13(20)23-12-7-5-11(6-8-12)19(21)22;14-12-5-10(11(7-17)8-18)6-16-13(12)9-1-3-15-4-2-9;/h1-5,9-10,15,29-30H,6-8,11-12H2,(H,27,31);1-8H,(H,18,20);1,5-6,11,15,17-18H,2-4,7-8H2;1H
• InChIKey: CASYYSRJNYHPMN-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 232.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1087.30
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]propane-1,3-diol;(4-nitrophenyl) N-[4-(trifluoromethyl)phenyl]carbamate;hydrochloride?

The IUPAC name of 4-[3-chloro-5-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]propane-1,3-diol;(4-nitrophenyl) N-[4-(trifluoromethyl)phenyl]carbamate;hydrochloride (CID 157312273) is 4-[3-chloro-5-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]propane-1,3-diol;(4-nitrophenyl) N-[4-(trifluoromethyl)phenyl]carbamate;hydrochloride.

What is the SMILES notation for 4-[3-chloro-5-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]propane-1,3-diol;(4-nitrophenyl) N-[4-(trifluoromethyl)phenyl]carbamate;hydrochloride?

The canonical SMILES for 4-[3-chloro-5-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]propane-1,3-diol;(4-nitrophenyl) N-[4-(trifluoromethyl)phenyl]carbamate;hydrochloride is Cl.O=C(Nc1ccc(C(F)(F)F)cc1)N1CC=C(c2ncc(C(CO)CO)cc2Cl)CC1.O=C(Nc1ccc(C(F)(F)F)cc1)Oc1ccc([N+](=O)[O-])cc1.OCC(CO)c1cnc(C2=CCNCC2)c(Cl)c1.

What is the InChIKey of 4-[3-chloro-5-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]propane-1,3-diol;(4-nitrophenyl) N-[4-(trifluoromethyl)phenyl]carbamate;hydrochloride?

The InChIKey is CASYYSRJNYHPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O3.C14H9F3N2O4.C13H17ClN2O2.ClH/c22-18-9-14(15(11-29)12-30)10-26-19(18)13-5-7-28(8-6-13)20(31)27-17-3-1-16(2-4-17)21(23,24)25;15-14(16,17)9-1-3-10(4-2-9)18-13(20)23-12-7-5-11(6-8-12)19(21)22;14-12-5-10(11(7-17)8-18)6-16-13(12)9-1-3-15-4-2-9;/h1-5,9-10,15,29-30H,6-8,11-12H2,(H,27,31);1-8H,(H,18,20);1,5-6,11,15,17-18H,2-4,7-8H2;1H.

What are the key properties of 4-[3-chloro-5-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]propane-1,3-diol;(4-nitrophenyl) N-[4-(trifluoromethyl)phenyl]carbamate;hydrochloride?

4-[3-chloro-5-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]propane-1,3-diol;(4-nitrophenyl) N-[4-(trifluoromethyl)phenyl]carbamate;hydrochloride has a molecular weight of 1087.30 g/mol, XLogP of 9.97, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-5-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]propane-1,3-diol;(4-nitrophenyl) N-[4-(trifluoromethyl)phenyl]carbamate;hydrochloride is sourced from PubChem (CID 157312273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).