[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methanamine;tert-butyl (2S,4S)-2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane

C50H60F14N4O7S4 — CID 158318767

IUPAC[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methanamine;tert-butyl (2S,4S)-2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)NCc1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)O.NCc1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.S.S.S.S
InChIInChI=1S/C25H25F7N2O3.C15H11F6N.C10H16FNO4.4H2S/c1-23(2,3)37-22(36)34-13-19(26)11-20(34)21(35)33-12-14-5-4-6-15(7-14)16-8-17(24(27,28)29)10-18(9-16)25(30,31)32;16-14(17,18)12-5-11(6-13(7-12)15(19,20)21)10-3-1-2-9(4-10)8-22;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;;;;/h4-10,19-20H,11-13H2,1-3H3,(H,33,35);1-7H,8,22H2;6-7H,4-5H2,1-3H3,(H,13,14);4*1H2/t19-,20-;;6-,7-;;;;/m0.0..../s1
InChIKeyGOOWHRCNOOCJIB-QPXHIVHMSA-N
MW1223.29 g/mol
LogP13.07
Rot. Bonds7

About [3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methanamine;tert-butyl (2S,4S)-2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane

[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methanamine;tert-butyl (2S,4S)-2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane (PubChem CID 158318767) has the molecular formula C50H60F14N4O7S4 and a molecular weight of 1223.29 g/mol. Its IUPAC name is [3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methanamine;tert-butyl (2S,4S)-2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane.

Molecular Properties

Compound Name[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methanamine;tert-butyl (2S,4S)-2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane
PubChem CID158318767
Molecular FormulaC50H60F14N4O7S4
Molecular Weight1223.29 g/mol
Exact Mass1222.31
IUPAC Name[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methanamine;tert-butyl (2S,4S)-2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)NCc1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)O.NCc1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.S.S.S.S
InChIInChI=1S/C25H25F7N2O3.C15H11F6N.C10H16FNO4.4H2S/c1-23(2,3)37-22(36)34-13-19(26)11-20(34)21(35)33-12-14-5-4-6-15(7-14)16-8-17(24(27,28)29)10-18(9-16)25(30,31)32;16-14(17,18)12-5-11(6-13(7-12)15(19,20)21)10-3-1-2-9(4-10)8-22;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;;;;/h4-10,19-20H,11-13H2,1-3H3,(H,33,35);1-7H,8,22H2;6-7H,4-5H2,1-3H3,(H,13,14);4*1H2/t19-,20-;;6-,7-;;;;/m0.0..../s1
InChIKeyGOOWHRCNOOCJIB-QPXHIVHMSA-N
XLogP13.07
TPSA151.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.29
LogP ≤ 513.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methanamine;tert-butyl (2S,4S)-2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methanamine;tert-butyl (2S,4S)-2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane?
The IUPAC name of [3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methanamine;tert-butyl (2S,4S)-2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane (CID 158318767) is [3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methanamine;tert-butyl (2S,4S)-2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane.
What is the SMILES notation for [3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methanamine;tert-butyl (2S,4S)-2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane?
The canonical SMILES for [3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methanamine;tert-butyl (2S,4S)-2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)NCc1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)O.NCc1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.S.S.S.S.
What is the InChIKey of [3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methanamine;tert-butyl (2S,4S)-2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane?
The InChIKey is GOOWHRCNOOCJIB-QPXHIVHMSA-N. The full InChI is InChI=1S/C25H25F7N2O3.C15H11F6N.C10H16FNO4.4H2S/c1-23(2,3)37-22(36)34-13-19(26)11-20(34)21(35)33-12-14-5-4-6-15(7-14)16-8-17(24(27,28)29)10-18(9-16)25(30,31)32;16-14(17,18)12-5-11(6-13(7-12)15(19,20)21)10-3-1-2-9(4-10)8-22;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;;;;/h4-10,19-20H,11-13H2,1-3H3,(H,33,35);1-7H,8,22H2;6-7H,4-5H2,1-3H3,(H,13,14);4*1H2/t19-,20-;;6-,7-;;;;/m0.0..../s1.
What are the key properties of [3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methanamine;tert-butyl (2S,4S)-2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane?
[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methanamine;tert-butyl (2S,4S)-2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane has a molecular weight of 1223.29 g/mol, XLogP of 13.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methanamine;tert-butyl (2S,4S)-2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane is sourced from PubChem (CID 158318767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).