benzyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

C32H30F3N3O3 — CID 57325230

IUPACbenzyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H](N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1
InChIInChI=1S/C32H30F3N3O3/c33-32(34,35)30(39)38(21-25-15-17-36-29-14-8-7-13-28(25)29)26-16-18-37(27(20-26)19-23-9-3-1-4-10-23)31(40)41-22-24-11-5-2-6-12-24/h1-15,17,26-27H,16,18-22H2/t26-,27+/m0/s1
InChIKeyLRBGERFBVMBSHP-RRPNLBNLSA-N
MW561.60 g/mol
LogP6.54
Rot. Bonds7

About benzyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

benzyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (PubChem CID 57325230) has the molecular formula C32H30F3N3O3 and a molecular weight of 561.60 g/mol. Its IUPAC name is benzyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
PubChem CID57325230
Molecular FormulaC32H30F3N3O3
Molecular Weight561.60 g/mol
Exact Mass561.22
IUPAC Namebenzyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H](N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1
InChIInChI=1S/C32H30F3N3O3/c33-32(34,35)30(39)38(21-25-15-17-36-29-14-8-7-13-28(25)29)26-16-18-37(27(20-26)19-23-9-3-1-4-10-23)31(40)41-22-24-11-5-2-6-12-24/h1-15,17,26-27H,16,18-22H2/t26-,27+/m0/s1
InChIKeyLRBGERFBVMBSHP-RRPNLBNLSA-N
XLogP6.54
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.60
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The IUPAC name of benzyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (CID 57325230) is benzyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@H](N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1.
What is the InChIKey of benzyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The InChIKey is LRBGERFBVMBSHP-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H30F3N3O3/c33-32(34,35)30(39)38(21-25-15-17-36-29-14-8-7-13-28(25)29)26-16-18-37(27(20-26)19-23-9-3-1-4-10-23)31(40)41-22-24-11-5-2-6-12-24/h1-15,17,26-27H,16,18-22H2/t26-,27+/m0/s1.
What are the key properties of benzyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
benzyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate has a molecular weight of 561.60 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 57325230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).