LVJPWYSGCCTYAC-VWLOTQADSA-N

Name: LVJPWYSGCCTYAC-VWLOTQADSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₁H₂₅F₁₂N₃O₂ — CID 23624432

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 LVJPWYSGCCTYAC-VWLOTQADSA-N

LVJPWYSGCCTYAC-VWLOTQADSA-N (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	LVJPWYSGCCTYAC-VWLOTQADSA-N
PubChem CID	23624432
Molecular Formula	C₃₁H₂₅F₁₂N₃O₂
Molecular Weight	699.54 g/mol
Exact Mass	699.18
IUPAC Name	[(2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone
SMILES	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
InChI	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
InChIKey	LVJPWYSGCCTYAC-VWLOTQADSA-N
XLogP	8.30
TPSA	56.67 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.54
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of LVJPWYSGCCTYAC-VWLOTQADSA-N?

The IUPAC name of LVJPWYSGCCTYAC-VWLOTQADSA-N (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 LVJPWYSGCCTYAC-VWLOTQADSA-N?

The canonical SMILES for LVJPWYSGCCTYAC-VWLOTQADSA-N 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 LVJPWYSGCCTYAC-VWLOTQADSA-N?

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 LVJPWYSGCCTYAC-VWLOTQADSA-N?

LVJPWYSGCCTYAC-VWLOTQADSA-N 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 LVJPWYSGCCTYAC-VWLOTQADSA-N is sourced from PubChem (CID 23624432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 23624432 — identifiers, structure, computed properties (public domain)

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