butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxymethyl]-4-phenylpiperidine-1-carboxylate

C27H29F6NO3 — CID 23214947

IUPACbutyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxymethyl]-4-phenylpiperidine-1-carboxylate
SMILESC=C(OCC1(c2ccccc2)CCN(C(=O)OCCCC)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H29F6NO3/c1-3-4-14-36-24(35)34-12-10-25(11-13-34,21-8-6-5-7-9-21)18-37-19(2)20-15-22(26(28,29)30)17-23(16-20)27(31,32)33/h5-9,15-17H,2-4,10-14,18H2,1H3
InChIKeyVZVPJXNESUMXAM-UHFFFAOYSA-N
MW529.52 g/mol
LogP7.68
Rot. Bonds8

About butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxymethyl]-4-phenylpiperidine-1-carboxylate

butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxymethyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 23214947) has the molecular formula C27H29F6NO3 and a molecular weight of 529.52 g/mol. Its IUPAC name is butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxymethyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxymethyl]-4-phenylpiperidine-1-carboxylate
PubChem CID23214947
Molecular FormulaC27H29F6NO3
Molecular Weight529.52 g/mol
Exact Mass529.21
IUPAC Namebutyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxymethyl]-4-phenylpiperidine-1-carboxylate
SMILESC=C(OCC1(c2ccccc2)CCN(C(=O)OCCCC)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H29F6NO3/c1-3-4-14-36-24(35)34-12-10-25(11-13-34,21-8-6-5-7-9-21)18-37-19(2)20-15-22(26(28,29)30)17-23(16-20)27(31,32)33/h5-9,15-17H,2-4,10-14,18H2,1H3
InChIKeyVZVPJXNESUMXAM-UHFFFAOYSA-N
XLogP7.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-phenyl-piperidine
CID 10047566
4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-1-methyl-4-phenyl-piperidine
CID 10502796
1-[4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-phenyl-piperidin-1-yl]-3-dimethylamino-propan-1-one
CID 11800025
1-[4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-phenyl-piperidin-1-yl]-2-pyrrolidin-1-yl-ethanone
CID 10101238
1-[4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-phenyl-piperidin-1-yl]-2-dimethylamino-ethanone
CID 10720240
4-[[[3,5-Bis(trifluoromethyl)benzyl]oxy]methyl]-4-phenylpiperidine-1-carboxylic acid tert-butyl ester
CID 10369316
4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-1-phenethyl-4-phenyl-piperidine
CID 10602065
4-Phenyl-4-(3-trifluoromethyl-benzyloxymethyl)-piperidine
CID 10620143
1-Acetyl-4-phenyl-4-[[[3,5-bis(trifluoromethyl)benzyl]oxy]methyl]piperidine
CID 10623791
4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-1-methanesulfonyl-4-phenyl-piperidine
CID 10743826
1-Isopropyl-4-phenyl-4-[[[3,5-bis(trifluoromethyl)benzyl]oxy]methyl]piperidine
CID 10837611
1-(Biphenyl-4-yl)vinyl piperidine-1-carboxylate
CID 44201123

Frequently Asked Questions

What is the IUPAC name of butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxymethyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxymethyl]-4-phenylpiperidine-1-carboxylate (CID 23214947) is butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxymethyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxymethyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxymethyl]-4-phenylpiperidine-1-carboxylate is C=C(OCC1(c2ccccc2)CCN(C(=O)OCCCC)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxymethyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is VZVPJXNESUMXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6NO3/c1-3-4-14-36-24(35)34-12-10-25(11-13-34,21-8-6-5-7-9-21)18-37-19(2)20-15-22(26(28,29)30)17-23(16-20)27(31,32)33/h5-9,15-17H,2-4,10-14,18H2,1H3.
What are the key properties of butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxymethyl]-4-phenylpiperidine-1-carboxylate?
butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxymethyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 529.52 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxymethyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 23214947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).