6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-phenylpiperidin-3-ol

C24H26F6N2O3 — CID 23574734

IUPAC6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-phenylpiperidin-3-ol
SMILESC/C(=N\O)C1(O)CCC(COC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1
InChIInChI=1S/C24H26F6N2O3/c1-15(17-10-19(23(25,26)27)12-20(11-17)24(28,29)30)35-14-21(18-6-4-3-5-7-18)8-9-22(33,13-31-21)16(2)32-34/h3-7,10-12,15,31,33-34H,8-9,13-14H2,1-2H3/b32-16+
InChIKeyATDMNYPNZLHHBF-KPGMTVGESA-N
MW504.47 g/mol
LogP5.66
Rot. Bonds6

About 6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-phenylpiperidin-3-ol

6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-phenylpiperidin-3-ol (PubChem CID 23574734) has the molecular formula C24H26F6N2O3 and a molecular weight of 504.47 g/mol. Its IUPAC name is 6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-phenylpiperidin-3-ol.

Molecular Properties

Compound Name6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-phenylpiperidin-3-ol
PubChem CID23574734
Molecular FormulaC24H26F6N2O3
Molecular Weight504.47 g/mol
Exact Mass504.18
IUPAC Name6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-phenylpiperidin-3-ol
SMILESC/C(=N\O)C1(O)CCC(COC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1
InChIInChI=1S/C24H26F6N2O3/c1-15(17-10-19(23(25,26)27)12-20(11-17)24(28,29)30)35-14-21(18-6-4-3-5-7-18)8-9-22(33,13-31-21)16(2)32-34/h3-7,10-12,15,31,33-34H,8-9,13-14H2,1-2H3/b32-16+
InChIKeyATDMNYPNZLHHBF-KPGMTVGESA-N
XLogP5.66
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-hydroxy-6-phenylpiperidine-3-carboxamide
CID 88916239
(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid
CID 89394301
(3S,6S)-3-amino-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide
CID 88948027
(3S,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide
CID 88948005
(3R,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-6-phenylpiperidine-3-carboxamide
CID 88948007
(3R,6S)-3-acetamido-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-6-phenylpiperidine-3-carboxamide
CID 88969422
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-2,7-diazaspiro[4.5]decan-3-one
CID 58633891
(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-7-azaspiro[4.5]decan-3-one;hydrate
CID 169429848
(5S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one
CID 154539379
(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxylic acid
CID 89216973
4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexan-1-ol;[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidin-3-yl] acetate;methane
CID 158179702
(6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-1,8-diazaspiro[5.5]undecan-2-one
CID 10311483

Frequently Asked Questions

What is the IUPAC name of 6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-phenylpiperidin-3-ol?
The IUPAC name of 6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-phenylpiperidin-3-ol (CID 23574734) is 6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-phenylpiperidin-3-ol.
What is the SMILES notation for 6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-phenylpiperidin-3-ol?
The canonical SMILES for 6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-phenylpiperidin-3-ol is C/C(=N\O)C1(O)CCC(COC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1.
What is the InChIKey of 6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-phenylpiperidin-3-ol?
The InChIKey is ATDMNYPNZLHHBF-KPGMTVGESA-N. The full InChI is InChI=1S/C24H26F6N2O3/c1-15(17-10-19(23(25,26)27)12-20(11-17)24(28,29)30)35-14-21(18-6-4-3-5-7-18)8-9-22(33,13-31-21)16(2)32-34/h3-7,10-12,15,31,33-34H,8-9,13-14H2,1-2H3/b32-16+.
What are the key properties of 6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-phenylpiperidin-3-ol?
6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-phenylpiperidin-3-ol has a molecular weight of 504.47 g/mol, XLogP of 5.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-phenylpiperidin-3-ol is sourced from PubChem (CID 23574734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).