(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[(2S)-2-[(2S)-3-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-3,3,3-trifluoropropyl]piperidine

C32H30F18N2O — CID 142768052

IUPAC(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[(2S)-2-[(2S)-3-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-3,3,3-trifluoropropyl]piperidine
SMILESFC(F)(F)c1cc([C@@H]2CCCN(C[C@H](O[C@@H](CN3CCC[C@@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)C(F)(F)F)C(F)(F)F)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H30F18N2O/c33-27(34,35)21-7-19(8-22(11-21)28(36,37)38)17-3-1-5-51(13-17)15-25(31(45,46)47)53-26(32(48,49)50)16-52-6-2-4-18(14-52)20-9-23(29(39,40)41)12-24(10-20)30(42,43)44/h7-12,17-18,25-26H,1-6,13-16H2/t17-,18-,25+,26+/m1/s1
InChIKeyDZCFPACKGCLEBW-AIPFARQSSA-N
MW800.57 g/mol
LogP10.70
Rot. Bonds8

About (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[(2S)-2-[(2S)-3-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-3,3,3-trifluoropropyl]piperidine

(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[(2S)-2-[(2S)-3-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-3,3,3-trifluoropropyl]piperidine (PubChem CID 142768052) has the molecular formula C32H30F18N2O and a molecular weight of 800.57 g/mol. Its IUPAC name is (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[(2S)-2-[(2S)-3-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-3,3,3-trifluoropropyl]piperidine.

Molecular Properties

Compound Name(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[(2S)-2-[(2S)-3-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-3,3,3-trifluoropropyl]piperidine
PubChem CID142768052
Molecular FormulaC32H30F18N2O
Molecular Weight800.57 g/mol
Exact Mass800.21
IUPAC Name(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[(2S)-2-[(2S)-3-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-3,3,3-trifluoropropyl]piperidine
SMILESFC(F)(F)c1cc([C@@H]2CCCN(C[C@H](O[C@@H](CN3CCC[C@@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)C(F)(F)F)C(F)(F)F)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H30F18N2O/c33-27(34,35)21-7-19(8-22(11-21)28(36,37)38)17-3-1-5-51(13-17)15-25(31(45,46)47)53-26(32(48,49)50)16-52-6-2-4-18(14-52)20-9-23(29(39,40)41)12-24(10-20)30(42,43)44/h7-12,17-18,25-26H,1-6,13-16H2/t17-,18-,25+,26+/m1/s1
InChIKeyDZCFPACKGCLEBW-AIPFARQSSA-N
XLogP10.70
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.57
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[(2S)-2-[(2S)-3-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-3,3,3-trifluoropropyl]piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[(2S)-2-[(2S)-3-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-3,3,3-trifluoropropyl]piperidine?
The IUPAC name of (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[(2S)-2-[(2S)-3-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-3,3,3-trifluoropropyl]piperidine (CID 142768052) is (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[(2S)-2-[(2S)-3-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-3,3,3-trifluoropropyl]piperidine.
What is the SMILES notation for (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[(2S)-2-[(2S)-3-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-3,3,3-trifluoropropyl]piperidine?
The canonical SMILES for (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[(2S)-2-[(2S)-3-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-3,3,3-trifluoropropyl]piperidine is FC(F)(F)c1cc([C@@H]2CCCN(C[C@H](O[C@@H](CN3CCC[C@@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)C(F)(F)F)C(F)(F)F)C2)cc(C(F)(F)F)c1.
What is the InChIKey of (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[(2S)-2-[(2S)-3-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-3,3,3-trifluoropropyl]piperidine?
The InChIKey is DZCFPACKGCLEBW-AIPFARQSSA-N. The full InChI is InChI=1S/C32H30F18N2O/c33-27(34,35)21-7-19(8-22(11-21)28(36,37)38)17-3-1-5-51(13-17)15-25(31(45,46)47)53-26(32(48,49)50)16-52-6-2-4-18(14-52)20-9-23(29(39,40)41)12-24(10-20)30(42,43)44/h7-12,17-18,25-26H,1-6,13-16H2/t17-,18-,25+,26+/m1/s1.
What are the key properties of (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[(2S)-2-[(2S)-3-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-3,3,3-trifluoropropyl]piperidine?
(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[(2S)-2-[(2S)-3-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-3,3,3-trifluoropropyl]piperidine has a molecular weight of 800.57 g/mol, XLogP of 10.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[(2S)-2-[(2S)-3-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-3,3,3-trifluoropropyl]piperidine is sourced from PubChem (CID 142768052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).