(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-[6-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone

C23H26F5N5O — CID 68809761

IUPAC(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-[6-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3ccnc4ccc(C(F)(F)F)cc34)CC2)CN1)N1CCC(F)(F)C1
InChIInChI=1S/C23H26F5N5O/c24-22(25)4-6-33(14-22)21(34)19-12-16(13-30-19)31-7-9-32(10-8-31)20-3-5-29-18-2-1-15(11-17(18)20)23(26,27)28/h1-3,5,11,16,19,30H,4,6-10,12-14H2/t16-,19-/m0/s1
InChIKeyXIJXGVFNGLQVNJ-LPHOPBHVSA-N
MW483.49 g/mol
LogP2.97
Rot. Bonds3

About (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-[6-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-[6-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone (PubChem CID 68809761) has the molecular formula C23H26F5N5O and a molecular weight of 483.49 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-[6-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-[6-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone
PubChem CID68809761
Molecular FormulaC23H26F5N5O
Molecular Weight483.49 g/mol
Exact Mass483.21
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-[6-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3ccnc4ccc(C(F)(F)F)cc34)CC2)CN1)N1CCC(F)(F)C1
InChIInChI=1S/C23H26F5N5O/c24-22(25)4-6-33(14-22)21(34)19-12-16(13-30-19)31-7-9-32(10-8-31)20-3-5-29-18-2-1-15(11-17(18)20)23(26,27)28/h1-3,5,11,16,19,30H,4,6-10,12-14H2/t16-,19-/m0/s1
InChIKeyXIJXGVFNGLQVNJ-LPHOPBHVSA-N
XLogP2.97
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-[6-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-[6-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone (CID 68809761) is (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-[6-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-[6-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-[6-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone is O=C([C@@H]1C[C@H](N2CCN(c3ccnc4ccc(C(F)(F)F)cc34)CC2)CN1)N1CCC(F)(F)C1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-[6-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone?
The InChIKey is XIJXGVFNGLQVNJ-LPHOPBHVSA-N. The full InChI is InChI=1S/C23H26F5N5O/c24-22(25)4-6-33(14-22)21(34)19-12-16(13-30-19)31-7-9-32(10-8-31)20-3-5-29-18-2-1-15(11-17(18)20)23(26,27)28/h1-3,5,11,16,19,30H,4,6-10,12-14H2/t16-,19-/m0/s1.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-[6-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-[6-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone has a molecular weight of 483.49 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-[6-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 68809761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).