4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;(1S)-1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol;(4-nitrophenyl) N-[3-chloro-4-(trifluoromethyl)phenyl]carbamate;sulfane

C46H43Cl3F7N7O9S — CID 159365515

IUPAC4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;(1S)-1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol;(4-nitrophenyl) N-[3-chloro-4-(trifluoromethyl)phenyl]carbamate;sulfane
SMILESO=C(Nc1ccc(C(F)(F)F)c(Cl)c1)Oc1ccc([N+](=O)[O-])cc1.O=C(Nc1ccc(C(F)(F)F)c(F)c1)N1CC=C(c2ncc([C@H](O)CO)cc2Cl)CC1.OC[C@@H](O)c1cnc(C2=CCNCC2)c(Cl)c1.S
InChIInChI=1S/C20H18ClF4N3O3.C14H8ClF3N2O4.C12H15ClN2O2.H2S/c21-15-7-12(17(30)10-29)9-26-18(15)11-3-5-28(6-4-11)19(31)27-13-1-2-14(16(22)8-13)20(23,24)25;15-12-7-8(1-6-11(12)14(16,17)18)19-13(21)24-10-4-2-9(3-5-10)20(22)23;13-10-5-9(11(17)7-16)6-15-12(10)8-1-3-14-4-2-8;/h1-3,7-9,17,29-30H,4-6,10H2,(H,27,31);1-7H,(H,19,21);1,5-6,11,14,16-17H,2-4,7H2;1H2/t17-;;11-;/m1.1./s1
InChIKeyLJBRDRIAFIXXQH-BYNLYDQCSA-N
MW1109.30 g/mol
LogP10.37
Rot. Bonds10

About 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;(1S)-1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol;(4-nitrophenyl) N-[3-chloro-4-(trifluoromethyl)phenyl]carbamate;sulfane

4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;(1S)-1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol;(4-nitrophenyl) N-[3-chloro-4-(trifluoromethyl)phenyl]carbamate;sulfane (PubChem CID 159365515) has the molecular formula C46H43Cl3F7N7O9S and a molecular weight of 1109.30 g/mol. Its IUPAC name is 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;(1S)-1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol;(4-nitrophenyl) N-[3-chloro-4-(trifluoromethyl)phenyl]carbamate;sulfane.

Molecular Properties

Compound Name4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;(1S)-1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol;(4-nitrophenyl) N-[3-chloro-4-(trifluoromethyl)phenyl]carbamate;sulfane
PubChem CID159365515
Molecular FormulaC46H43Cl3F7N7O9S
Molecular Weight1109.30 g/mol
Exact Mass1107.18
IUPAC Name4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;(1S)-1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol;(4-nitrophenyl) N-[3-chloro-4-(trifluoromethyl)phenyl]carbamate;sulfane
SMILESO=C(Nc1ccc(C(F)(F)F)c(Cl)c1)Oc1ccc([N+](=O)[O-])cc1.O=C(Nc1ccc(C(F)(F)F)c(F)c1)N1CC=C(c2ncc([C@H](O)CO)cc2Cl)CC1.OC[C@@H](O)c1cnc(C2=CCNCC2)c(Cl)c1.S
InChIInChI=1S/C20H18ClF4N3O3.C14H8ClF3N2O4.C12H15ClN2O2.H2S/c21-15-7-12(17(30)10-29)9-26-18(15)11-3-5-28(6-4-11)19(31)27-13-1-2-14(16(22)8-13)20(23,24)25;15-12-7-8(1-6-11(12)14(16,17)18)19-13(21)24-10-4-2-9(3-5-10)20(22)23;13-10-5-9(11(17)7-16)6-15-12(10)8-1-3-14-4-2-8;/h1-3,7-9,17,29-30H,4-6,10H2,(H,27,31);1-7H,(H,19,21);1,5-6,11,14,16-17H,2-4,7H2;1H2/t17-;;11-;/m1.1./s1
InChIKeyLJBRDRIAFIXXQH-BYNLYDQCSA-N
XLogP10.37
TPSA232.54 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001109.30
LogP ≤ 510.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;(1S)-1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol;(4-nitrophenyl) N-[3-chloro-4-(trifluoromethyl)phenyl]carbamate;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;(1S)-1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol;(4-nitrophenyl) N-[3-chloro-4-(trifluoromethyl)phenyl]carbamate;sulfane?
The IUPAC name of 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;(1S)-1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol;(4-nitrophenyl) N-[3-chloro-4-(trifluoromethyl)phenyl]carbamate;sulfane (CID 159365515) is 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;(1S)-1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol;(4-nitrophenyl) N-[3-chloro-4-(trifluoromethyl)phenyl]carbamate;sulfane.
What is the SMILES notation for 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;(1S)-1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol;(4-nitrophenyl) N-[3-chloro-4-(trifluoromethyl)phenyl]carbamate;sulfane?
The canonical SMILES for 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;(1S)-1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol;(4-nitrophenyl) N-[3-chloro-4-(trifluoromethyl)phenyl]carbamate;sulfane is O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)Oc1ccc([N+](=O)[O-])cc1.O=C(Nc1ccc(C(F)(F)F)c(F)c1)N1CC=C(c2ncc([C@H](O)CO)cc2Cl)CC1.OC[C@@H](O)c1cnc(C2=CCNCC2)c(Cl)c1.S.
What is the InChIKey of 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;(1S)-1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol;(4-nitrophenyl) N-[3-chloro-4-(trifluoromethyl)phenyl]carbamate;sulfane?
The InChIKey is LJBRDRIAFIXXQH-BYNLYDQCSA-N. The full InChI is InChI=1S/C20H18ClF4N3O3.C14H8ClF3N2O4.C12H15ClN2O2.H2S/c21-15-7-12(17(30)10-29)9-26-18(15)11-3-5-28(6-4-11)19(31)27-13-1-2-14(16(22)8-13)20(23,24)25;15-12-7-8(1-6-11(12)14(16,17)18)19-13(21)24-10-4-2-9(3-5-10)20(22)23;13-10-5-9(11(17)7-16)6-15-12(10)8-1-3-14-4-2-8;/h1-3,7-9,17,29-30H,4-6,10H2,(H,27,31);1-7H,(H,19,21);1,5-6,11,14,16-17H,2-4,7H2;1H2/t17-;;11-;/m1.1./s1.
What are the key properties of 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;(1S)-1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol;(4-nitrophenyl) N-[3-chloro-4-(trifluoromethyl)phenyl]carbamate;sulfane?
4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;(1S)-1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol;(4-nitrophenyl) N-[3-chloro-4-(trifluoromethyl)phenyl]carbamate;sulfane has a molecular weight of 1109.30 g/mol, XLogP of 10.37, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;(1S)-1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol;(4-nitrophenyl) N-[3-chloro-4-(trifluoromethyl)phenyl]carbamate;sulfane is sourced from PubChem (CID 159365515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).