tert-butyl 4-fluoro-4-[2-oxo-2-[[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]ethyl]piperidine-1-carboxylate

C28H33F7N4O3 — CID 151711702

IUPACtert-butyl 4-fluoro-4-[2-oxo-2-[[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(CC(=O)N[C@@H]2C[C@H](C(F)(F)F)CN(c3ccc(C(F)(F)F)c4ncccc34)C2)CC1
InChIInChI=1S/C28H33F7N4O3/c1-25(2,3)42-24(41)38-11-8-26(29,9-12-38)14-22(40)37-18-13-17(27(30,31)32)15-39(16-18)21-7-6-20(28(33,34)35)23-19(21)5-4-10-36-23/h4-7,10,17-18H,8-9,11-16H2,1-3H3,(H,37,40)/t17-,18+/m0/s1
InChIKeyRGRYNMRCXKIVBB-ZWKOTPCHSA-N
MW606.58 g/mol
LogP6.26
Rot. Bonds4

About tert-butyl 4-fluoro-4-[2-oxo-2-[[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]ethyl]piperidine-1-carboxylate

tert-butyl 4-fluoro-4-[2-oxo-2-[[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 151711702) has the molecular formula C28H33F7N4O3 and a molecular weight of 606.58 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-[2-oxo-2-[[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-[2-oxo-2-[[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]ethyl]piperidine-1-carboxylate
PubChem CID151711702
Molecular FormulaC28H33F7N4O3
Molecular Weight606.58 g/mol
Exact Mass606.24
IUPAC Nametert-butyl 4-fluoro-4-[2-oxo-2-[[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(CC(=O)N[C@@H]2C[C@H](C(F)(F)F)CN(c3ccc(C(F)(F)F)c4ncccc34)C2)CC1
InChIInChI=1S/C28H33F7N4O3/c1-25(2,3)42-24(41)38-11-8-26(29,9-12-38)14-22(40)37-18-13-17(27(30,31)32)15-39(16-18)21-7-6-20(28(33,34)35)23-19(21)5-4-10-36-23/h4-7,10,17-18H,8-9,11-16H2,1-3H3,(H,37,40)/t17-,18+/m0/s1
InChIKeyRGRYNMRCXKIVBB-ZWKOTPCHSA-N
XLogP6.26
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.58
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-fluoro-4-[2-oxo-2-[[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]ethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-[2-oxo-2-[[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-[2-oxo-2-[[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]ethyl]piperidine-1-carboxylate (CID 151711702) is tert-butyl 4-fluoro-4-[2-oxo-2-[[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-[2-oxo-2-[[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-[2-oxo-2-[[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(CC(=O)N[C@@H]2C[C@H](C(F)(F)F)CN(c3ccc(C(F)(F)F)c4ncccc34)C2)CC1.
What is the InChIKey of tert-butyl 4-fluoro-4-[2-oxo-2-[[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is RGRYNMRCXKIVBB-ZWKOTPCHSA-N. The full InChI is InChI=1S/C28H33F7N4O3/c1-25(2,3)42-24(41)38-11-8-26(29,9-12-38)14-22(40)37-18-13-17(27(30,31)32)15-39(16-18)21-7-6-20(28(33,34)35)23-19(21)5-4-10-36-23/h4-7,10,17-18H,8-9,11-16H2,1-3H3,(H,37,40)/t17-,18+/m0/s1.
What are the key properties of tert-butyl 4-fluoro-4-[2-oxo-2-[[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-[2-oxo-2-[[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 606.58 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-[2-oxo-2-[[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 151711702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).