[(2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone

C31H25F12N3O2 — CID 23624432

IUPAC[(2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone
SMILESO=C(c1cnccc1N1CCCC1)N1CCC[C@H]1C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H25F12N3O2/c32-28(33,34)19-10-17(11-20(14-19)29(35,36)37)27(48,18-12-21(30(38,39)40)15-22(13-18)31(41,42)43)25-4-3-9-46(25)26(47)23-16-44-6-5-24(23)45-7-1-2-8-45/h5-6,10-16,25,48H,1-4,7-9H2/t25-/m0/s1
InChIKeyLVJPWYSGCCTYAC-VWLOTQADSA-N
MW699.54 g/mol
LogP8.30
Rot. Bonds5

About [(2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone

[(2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone (PubChem CID 23624432) has the molecular formula C31H25F12N3O2 and a molecular weight of 699.54 g/mol. Its IUPAC name is [(2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone
PubChem CID23624432
Molecular FormulaC31H25F12N3O2
Molecular Weight699.54 g/mol
Exact Mass699.18
IUPAC Name[(2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone
SMILESO=C(c1cnccc1N1CCCC1)N1CCC[C@H]1C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H25F12N3O2/c32-28(33,34)19-10-17(11-20(14-19)29(35,36)37)27(48,18-12-21(30(38,39)40)15-22(13-18)31(41,42)43)25-4-3-9-46(25)26(47)23-16-44-6-5-24(23)45-7-1-2-8-45/h5-6,10-16,25,48H,1-4,7-9H2/t25-/m0/s1
InChIKeyLVJPWYSGCCTYAC-VWLOTQADSA-N
XLogP8.30
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.54
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone?
The IUPAC name of [(2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone (CID 23624432) is [(2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone.
What is the SMILES notation for [(2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone?
The canonical SMILES for [(2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone is O=C(c1cnccc1N1CCCC1)N1CCC[C@H]1C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [(2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone?
The InChIKey is LVJPWYSGCCTYAC-VWLOTQADSA-N. The full InChI is InChI=1S/C31H25F12N3O2/c32-28(33,34)19-10-17(11-20(14-19)29(35,36)37)27(48,18-12-21(30(38,39)40)15-22(13-18)31(41,42)43)25-4-3-9-46(25)26(47)23-16-44-6-5-24(23)45-7-1-2-8-45/h5-6,10-16,25,48H,1-4,7-9H2/t25-/m0/s1.
What are the key properties of [(2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone?
[(2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone has a molecular weight of 699.54 g/mol, XLogP of 8.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone is sourced from PubChem (CID 23624432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).