3,3,3-trifluoropropyl 4-[2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate

C32H39F3N6O7 — CID 25022583

IUPAC3,3,3-trifluoropropyl 4-[2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
SMILESCc1ccc2c(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)cc(C(=O)NCC(=O)N3CCN(C(=O)OCCC(F)(F)F)CC3)nc2c1
InChIInChI=1S/C32H39F3N6O7/c1-20-7-8-22-23(16-20)38-24(17-26(22)48-19-28(43)41-10-3-6-25(41)30(45)37-21-4-2-5-21)29(44)36-18-27(42)39-11-13-40(14-12-39)31(46)47-15-9-32(33,34)35/h7-8,16-17,21,25H,2-6,9-15,18-19H2,1H3,(H,36,44)(H,37,45)/t25-/m0/s1
InChIKeyYUFSRINASKPLEY-VWLOTQADSA-N
MW676.69 g/mol
LogP2.54
Rot. Bonds10

About 3,3,3-trifluoropropyl 4-[2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate

3,3,3-trifluoropropyl 4-[2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate (PubChem CID 25022583) has the molecular formula C32H39F3N6O7 and a molecular weight of 676.69 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl 4-[2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl 4-[2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
PubChem CID25022583
Molecular FormulaC32H39F3N6O7
Molecular Weight676.69 g/mol
Exact Mass676.28
IUPAC Name3,3,3-trifluoropropyl 4-[2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
SMILESCc1ccc2c(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)cc(C(=O)NCC(=O)N3CCN(C(=O)OCCC(F)(F)F)CC3)nc2c1
InChIInChI=1S/C32H39F3N6O7/c1-20-7-8-22-23(16-20)38-24(17-26(22)48-19-28(43)41-10-3-6-25(41)30(45)37-21-4-2-5-21)29(44)36-18-27(42)39-11-13-40(14-12-39)31(46)47-15-9-32(33,34)35/h7-8,16-17,21,25H,2-6,9-15,18-19H2,1H3,(H,36,44)(H,37,45)/t25-/m0/s1
InChIKeyYUFSRINASKPLEY-VWLOTQADSA-N
XLogP2.54
TPSA150.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.69
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3,3,3-trifluoropropyl 4-[2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl 4-[2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?
The IUPAC name of 3,3,3-trifluoropropyl 4-[2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate (CID 25022583) is 3,3,3-trifluoropropyl 4-[2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for 3,3,3-trifluoropropyl 4-[2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for 3,3,3-trifluoropropyl 4-[2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate is Cc1ccc2c(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)cc(C(=O)NCC(=O)N3CCN(C(=O)OCCC(F)(F)F)CC3)nc2c1.
What is the InChIKey of 3,3,3-trifluoropropyl 4-[2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?
The InChIKey is YUFSRINASKPLEY-VWLOTQADSA-N. The full InChI is InChI=1S/C32H39F3N6O7/c1-20-7-8-22-23(16-20)38-24(17-26(22)48-19-28(43)41-10-3-6-25(41)30(45)37-21-4-2-5-21)29(44)36-18-27(42)39-11-13-40(14-12-39)31(46)47-15-9-32(33,34)35/h7-8,16-17,21,25H,2-6,9-15,18-19H2,1H3,(H,36,44)(H,37,45)/t25-/m0/s1.
What are the key properties of 3,3,3-trifluoropropyl 4-[2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?
3,3,3-trifluoropropyl 4-[2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate has a molecular weight of 676.69 g/mol, XLogP of 2.54, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl 4-[2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 25022583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).