(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2,2-difluorocyclopropane-1-carboxamide;2,2-difluorocyclopropane-1-carboxylic acid

C50H38Cl2F14N4O5 — CID 159202247

About (1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2,2-difluorocyclopropane-1-carboxamide;2,2-difluorocyclopropane-1-carboxylic acid

(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2,2-difluorocyclopropane-1-carboxamide;2,2-difluorocyclopropane-1-carboxylic acid (PubChem CID 159202247) has the molecular formula C50H38Cl2F14N4O5 and a molecular weight of 1111.75 g/mol. Its IUPAC name is (1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2,2-difluorocyclopropane-1-carboxamide;2,2-difluorocyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2,2-difluorocyclopropane-1-carboxamide;2,2-difluorocyclopropane-1-carboxylic acid
• PubChem CID: 159202247
• Molecular Formula: C50H38Cl2F14N4O5
• Molecular Weight: 1111.75 g/mol
• Exact Mass: 1110.20
• IUPAC Name: (1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2,2-difluorocyclopropane-1-carboxamide;2,2-difluorocyclopropane-1-carboxylic acid
• SMILES: N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)C1CC1(F)F.O=C(O)C1CC1(F)F
• InChI: InChI=1S/C25H18ClF7N2O2.C21H16ClF5N2O.C4H4F2O2/c26-16-6-7-20(34-13-16)23(11-14-4-2-1-3-5-14,35-21(36)19-12-24(19,30)31)15-8-17(27)10-18(9-15)37-25(32,33)22(28)29;22-15-6-7-18(29-12-15)20(28,11-13-4-2-1-3-5-13)14-8-16(23)10-17(9-14)30-21(26,27)19(24)25;5-4(6)1-2(4)3(7)8/h1-10,13,19,22H,11-12H2,(H,35,36);1-10,12,19H,11,28H2;2H,1H2,(H,7,8)/t19?,23-;20-;/m00./s1
• InChIKey: KPKZEXDVBPNRIE-WSGIXBLDSA-N
• XLogP: 12.65
• TPSA: 136.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1111.75
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2,2-difluorocyclopropane-1-carboxamide;2,2-difluorocyclopropane-1-carboxylic acid?

The IUPAC name of (1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2,2-difluorocyclopropane-1-carboxamide;2,2-difluorocyclopropane-1-carboxylic acid (CID 159202247) is (1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2,2-difluorocyclopropane-1-carboxamide;2,2-difluorocyclopropane-1-carboxylic acid.

What is the SMILES notation for (1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2,2-difluorocyclopropane-1-carboxamide;2,2-difluorocyclopropane-1-carboxylic acid?

The canonical SMILES for (1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2,2-difluorocyclopropane-1-carboxamide;2,2-difluorocyclopropane-1-carboxylic acid is N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)C1CC1(F)F.O=C(O)C1CC1(F)F.

What is the InChIKey of (1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2,2-difluorocyclopropane-1-carboxamide;2,2-difluorocyclopropane-1-carboxylic acid?

The InChIKey is KPKZEXDVBPNRIE-WSGIXBLDSA-N. The full InChI is InChI=1S/C25H18ClF7N2O2.C21H16ClF5N2O.C4H4F2O2/c26-16-6-7-20(34-13-16)23(11-14-4-2-1-3-5-14,35-21(36)19-12-24(19,30)31)15-8-17(27)10-18(9-15)37-25(32,33)22(28)29;22-15-6-7-18(29-12-15)20(28,11-13-4-2-1-3-5-13)14-8-16(23)10-17(9-14)30-21(26,27)19(24)25;5-4(6)1-2(4)3(7)8/h1-10,13,19,22H,11-12H2,(H,35,36);1-10,12,19H,11,28H2;2H,1H2,(H,7,8)/t19?,23-;20-;/m00./s1.

What are the key properties of (1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2,2-difluorocyclopropane-1-carboxamide;2,2-difluorocyclopropane-1-carboxylic acid?

(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2,2-difluorocyclopropane-1-carboxamide;2,2-difluorocyclopropane-1-carboxylic acid has a molecular weight of 1111.75 g/mol, XLogP of 12.65, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2,2-difluorocyclopropane-1-carboxamide;2,2-difluorocyclopropane-1-carboxylic acid is sourced from PubChem (CID 159202247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).