benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-oxo-4H-imidazol-1-yl)-2-phenylpiperidine-1-carboxylate

C33H31F6N3O4 — CID 123942154

IUPACbenzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-oxo-4H-imidazol-1-yl)-2-phenylpiperidine-1-carboxylate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](N2C=NCC2=O)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H31F6N3O4/c1-22(24-14-26(32(34,35)36)16-27(15-24)33(37,38)39)46-20-31(25-10-6-3-7-11-25)13-12-28(41-21-40-17-29(41)43)18-42(31)30(44)45-19-23-8-4-2-5-9-23/h2-11,14-16,21-22,28H,12-13,17-20H2,1H3/t22-,28+,31-/m1/s1
InChIKeyYINJOARTMINYRQ-XQDVYCKUSA-N
MW647.62 g/mol
LogP7.37
Rot. Bonds8

About benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-oxo-4H-imidazol-1-yl)-2-phenylpiperidine-1-carboxylate

benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-oxo-4H-imidazol-1-yl)-2-phenylpiperidine-1-carboxylate (PubChem CID 123942154) has the molecular formula C33H31F6N3O4 and a molecular weight of 647.62 g/mol. Its IUPAC name is benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-oxo-4H-imidazol-1-yl)-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-oxo-4H-imidazol-1-yl)-2-phenylpiperidine-1-carboxylate
PubChem CID123942154
Molecular FormulaC33H31F6N3O4
Molecular Weight647.62 g/mol
Exact Mass647.22
IUPAC Namebenzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-oxo-4H-imidazol-1-yl)-2-phenylpiperidine-1-carboxylate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](N2C=NCC2=O)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H31F6N3O4/c1-22(24-14-26(32(34,35)36)16-27(15-24)33(37,38)39)46-20-31(25-10-6-3-7-11-25)13-12-28(41-21-40-17-29(41)43)18-42(31)30(44)45-19-23-8-4-2-5-9-23/h2-11,14-16,21-22,28H,12-13,17-20H2,1H3/t22-,28+,31-/m1/s1
InChIKeyYINJOARTMINYRQ-XQDVYCKUSA-N
XLogP7.37
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.62
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate
CID 58723326
benzyl 5-acetyl-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate
CID 173472386
benzyl (2S)-5-(1-hydroxyethyl)-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate
CID 58238953
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-carbamoyloxy-2-phenylpiperidine-1-carboxylate;benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2-phenylpiperidine-1-carboxylate
CID 160842672
benzyl (2S)-5-formyl-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate
CID 88916072
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-methylidene-2-phenylpiperidine-1-carboxylate;benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylpiperidine-1-carboxylate;methane
CID 159489839
benzyl (2S)-5-[(Z)-2-iodo-3-oxoprop-1-enyl]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate
CID 88947990
benzyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 135001632
benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate
CID 58701975
benzyl 5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenyl-3a,6,7,7a-tetrahydro-3H-[1,3]oxazolo[4,5-b]pyridine-4-carboxylate
CID 162569068
benzyl (2S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-5-(2-ethoxy-2-oxoethylidene)-2-phenylpiperidine-1-carboxylate
CID 175025310
benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-3-phosphanyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate
CID 89279403

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-oxo-4H-imidazol-1-yl)-2-phenylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-oxo-4H-imidazol-1-yl)-2-phenylpiperidine-1-carboxylate (CID 123942154) is benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-oxo-4H-imidazol-1-yl)-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-oxo-4H-imidazol-1-yl)-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-oxo-4H-imidazol-1-yl)-2-phenylpiperidine-1-carboxylate is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](N2C=NCC2=O)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-oxo-4H-imidazol-1-yl)-2-phenylpiperidine-1-carboxylate?
The InChIKey is YINJOARTMINYRQ-XQDVYCKUSA-N. The full InChI is InChI=1S/C33H31F6N3O4/c1-22(24-14-26(32(34,35)36)16-27(15-24)33(37,38)39)46-20-31(25-10-6-3-7-11-25)13-12-28(41-21-40-17-29(41)43)18-42(31)30(44)45-19-23-8-4-2-5-9-23/h2-11,14-16,21-22,28H,12-13,17-20H2,1H3/t22-,28+,31-/m1/s1.
What are the key properties of benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-oxo-4H-imidazol-1-yl)-2-phenylpiperidine-1-carboxylate?
benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-oxo-4H-imidazol-1-yl)-2-phenylpiperidine-1-carboxylate has a molecular weight of 647.62 g/mol, XLogP of 7.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-oxo-4H-imidazol-1-yl)-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 123942154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).