azane;4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(1S)-1-[5-chloro-6-(4-fluoropiperidin-4-yl)-3-pyridinyl]ethane-1,2-diol;1-isocyanato-4-(trifluoromethyl)benzene

C40H43Cl2F8N7O6 — CID 158896849

About azane;4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(1S)-1-[5-chloro-6-(4-fluoropiperidin-4-yl)-3-pyridinyl]ethane-1,2-diol;1-isocyanato-4-(trifluoromethyl)benzene

azane;4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(1S)-1-[5-chloro-6-(4-fluoropiperidin-4-yl)-3-pyridinyl]ethane-1,2-diol;1-isocyanato-4-(trifluoromethyl)benzene (PubChem CID 158896849) has the molecular formula C40H43Cl2F8N7O6 and a molecular weight of 940.72 g/mol. Its IUPAC name is azane;4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(1S)-1-[5-chloro-6-(4-fluoropiperidin-4-yl)-3-pyridinyl]ethane-1,2-diol;1-isocyanato-4-(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: azane;4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(1S)-1-[5-chloro-6-(4-fluoropiperidin-4-yl)-3-pyridinyl]ethane-1,2-diol;1-isocyanato-4-(trifluoromethyl)benzene
• PubChem CID: 158896849
• Molecular Formula: C40H43Cl2F8N7O6
• Molecular Weight: 940.72 g/mol
• Exact Mass: 939.25
• IUPAC Name: azane;4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(1S)-1-[5-chloro-6-(4-fluoropiperidin-4-yl)-3-pyridinyl]ethane-1,2-diol;1-isocyanato-4-(trifluoromethyl)benzene
• SMILES: N.O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC(F)(c2ncc([C@H](O)CO)cc2Cl)CC1.O=C=Nc1ccc(C(F)(F)F)cc1.OC[C@@H](O)c1cnc(C2(F)CCNCC2)c(Cl)c1
• InChI: InChI=1S/C20H20ClF4N3O3.C12H16ClFN2O2.C8H4F3NO.H3N/c21-15-9-12(16(30)11-29)10-26-17(15)19(22)5-7-28(8-6-19)18(31)27-14-3-1-13(2-4-14)20(23,24)25;13-9-5-8(10(18)7-17)6-16-11(9)12(14)1-3-15-4-2-12;9-8(10,11)6-1-3-7(4-2-6)12-5-13;/h1-4,9-10,16,29-30H,5-8,11H2,(H,27,31);5-6,10,15,17-18H,1-4,7H2;1-4H;1H3/t16-;10-;;/m11../s1
• InChIKey: GKCJYXQPMNWBPR-LERWACRDSA-N
• XLogP: 8.42
• TPSA: 215.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	940.72
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(1S)-1-[5-chloro-6-(4-fluoropiperidin-4-yl)-3-pyridinyl]ethane-1,2-diol;1-isocyanato-4-(trifluoromethyl)benzene?

The IUPAC name of azane;4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(1S)-1-[5-chloro-6-(4-fluoropiperidin-4-yl)-3-pyridinyl]ethane-1,2-diol;1-isocyanato-4-(trifluoromethyl)benzene (CID 158896849) is azane;4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(1S)-1-[5-chloro-6-(4-fluoropiperidin-4-yl)-3-pyridinyl]ethane-1,2-diol;1-isocyanato-4-(trifluoromethyl)benzene.

What is the SMILES notation for azane;4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(1S)-1-[5-chloro-6-(4-fluoropiperidin-4-yl)-3-pyridinyl]ethane-1,2-diol;1-isocyanato-4-(trifluoromethyl)benzene?

The canonical SMILES for azane;4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(1S)-1-[5-chloro-6-(4-fluoropiperidin-4-yl)-3-pyridinyl]ethane-1,2-diol;1-isocyanato-4-(trifluoromethyl)benzene is N.O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC(F)(c2ncc([C@H](O)CO)cc2Cl)CC1.O=C=Nc1ccc(C(F)(F)F)cc1.OC[C@@H](O)c1cnc(C2(F)CCNCC2)c(Cl)c1.

What is the InChIKey of azane;4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(1S)-1-[5-chloro-6-(4-fluoropiperidin-4-yl)-3-pyridinyl]ethane-1,2-diol;1-isocyanato-4-(trifluoromethyl)benzene?

The InChIKey is GKCJYXQPMNWBPR-LERWACRDSA-N. The full InChI is InChI=1S/C20H20ClF4N3O3.C12H16ClFN2O2.C8H4F3NO.H3N/c21-15-9-12(16(30)11-29)10-26-17(15)19(22)5-7-28(8-6-19)18(31)27-14-3-1-13(2-4-14)20(23,24)25;13-9-5-8(10(18)7-17)6-16-11(9)12(14)1-3-15-4-2-12;9-8(10,11)6-1-3-7(4-2-6)12-5-13;/h1-4,9-10,16,29-30H,5-8,11H2,(H,27,31);5-6,10,15,17-18H,1-4,7H2;1-4H;1H3/t16-;10-;;/m11../s1.

What are the key properties of azane;4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(1S)-1-[5-chloro-6-(4-fluoropiperidin-4-yl)-3-pyridinyl]ethane-1,2-diol;1-isocyanato-4-(trifluoromethyl)benzene?

azane;4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(1S)-1-[5-chloro-6-(4-fluoropiperidin-4-yl)-3-pyridinyl]ethane-1,2-diol;1-isocyanato-4-(trifluoromethyl)benzene has a molecular weight of 940.72 g/mol, XLogP of 8.42, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for azane;4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(1S)-1-[5-chloro-6-(4-fluoropiperidin-4-yl)-3-pyridinyl]ethane-1,2-diol;1-isocyanato-4-(trifluoromethyl)benzene is sourced from PubChem (CID 158896849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).