(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methanamine

C49H51F16N7O7S2 — CID 159935972

About (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methanamine

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methanamine (PubChem CID 159935972) has the molecular formula C49H51F16N7O7S2 and a molecular weight of 1218.09 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methanamine.

Molecular Properties

• Compound Name: (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methanamine
• PubChem CID: 159935972
• Molecular Formula: C49H51F16N7O7S2
• Molecular Weight: 1218.09 g/mol
• Exact Mass: 1217.30
• IUPAC Name: (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methanamine
• SMILES: NCc1cc(N2CCC(C(F)(F)F)CC2)c(C(F)(F)F)cn1.O=C(CCc1cc(N2CCC(C(F)(F)F)CC2)c(C(F)(F)F)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C25H25F8N3O3S.C13H15F6N3.C11H11F2NO4S/c26-16-1-4-19(5-2-16)40(38,39)36-14-17(27)11-22(36)23(37)6-3-18-12-21(20(13-34-18)25(31,32)33)35-9-7-15(8-10-35)24(28,29)30;14-12(15,16)8-1-3-22(4-2-8)11-5-9(6-20)21-7-10(11)13(17,18)19;12-7-1-3-9(4-2-7)19(17,18)14-6-8(13)5-10(14)11(15)16/h1-2,4-5,12-13,15,17,22H,3,6-11,14H2;5,7-8H,1-4,6,20H2;1-4,8,10H,5-6H2,(H,15,16)/t17-,22+;;8-,10+/m1.1/s1
• InChIKey: OAGFXHFECAKURP-SHHPWRAQSA-N
• XLogP: 9.67
• TPSA: 187.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.09
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methanamine?

The IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methanamine (CID 159935972) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methanamine.

What is the SMILES notation for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methanamine?

The canonical SMILES for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methanamine is NCc1cc(N2CCC(C(F)(F)F)CC2)c(C(F)(F)F)cn1.O=C(CCc1cc(N2CCC(C(F)(F)F)CC2)c(C(F)(F)F)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methanamine?

The InChIKey is OAGFXHFECAKURP-SHHPWRAQSA-N. The full InChI is InChI=1S/C25H25F8N3O3S.C13H15F6N3.C11H11F2NO4S/c26-16-1-4-19(5-2-16)40(38,39)36-14-17(27)11-22(36)23(37)6-3-18-12-21(20(13-34-18)25(31,32)33)35-9-7-15(8-10-35)24(28,29)30;14-12(15,16)8-1-3-22(4-2-8)11-5-9(6-20)21-7-10(11)13(17,18)19;12-7-1-3-9(4-2-7)19(17,18)14-6-8(13)5-10(14)11(15)16/h1-2,4-5,12-13,15,17,22H,3,6-11,14H2;5,7-8H,1-4,6,20H2;1-4,8,10H,5-6H2,(H,15,16)/t17-,22+;;8-,10+/m1.1/s1.

What are the key properties of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methanamine?

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methanamine has a molecular weight of 1218.09 g/mol, XLogP of 9.67, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methanamine is sourced from PubChem (CID 159935972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).