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

C32H30F6N4O4 — CID 58723326

IUPACbenzyl (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
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCC(n2cn[nH]c2=O)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H30F6N4O4/c1-21(23-14-25(31(33,34)35)16-26(15-23)32(36,37)38)46-19-30(24-10-6-3-7-11-24)13-12-27(41-20-39-40-28(41)43)17-42(30)29(44)45-18-22-8-4-2-5-9-22/h2-11,14-16,20-21,27H,12-13,17-19H2,1H3,(H,40,43)/t21-,27?,30-/m1/s1
InChIKeyCOZFJZBFHJQCHX-KUOMFDAISA-N
MW648.60 g/mol
LogP7.26
Rot. Bonds8

About 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

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 (PubChem CID 58723326) has the molecular formula C32H30F6N4O4 and a molecular weight of 648.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID58723326
Molecular FormulaC32H30F6N4O4
Molecular Weight648.60 g/mol
Exact Mass648.22
IUPAC Namebenzyl (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
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCC(n2cn[nH]c2=O)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H30F6N4O4/c1-21(23-14-25(31(33,34)35)16-26(15-23)32(36,37)38)46-19-30(24-10-6-3-7-11-24)13-12-27(41-20-39-40-28(41)43)17-42(30)29(44)45-18-22-8-4-2-5-9-22/h2-11,14-16,20-21,27H,12-13,17-19H2,1H3,(H,40,43)/t21-,27?,30-/m1/s1
InChIKeyCOZFJZBFHJQCHX-KUOMFDAISA-N
XLogP7.26
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.60
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](OC[C@@]1(c2ccccc2)CCC(n2cn[nH]c2=O)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is COZFJZBFHJQCHX-KUOMFDAISA-N. The full InChI is InChI=1S/C32H30F6N4O4/c1-21(23-14-25(31(33,34)35)16-26(15-23)32(36,37)38)46-19-30(24-10-6-3-7-11-24)13-12-27(41-20-39-40-28(41)43)17-42(30)29(44)45-18-22-8-4-2-5-9-22/h2-11,14-16,20-21,27H,12-13,17-19H2,1H3,(H,40,43)/t21-,27?,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 648.60 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58723326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).