(2R)-4,4-difluoro-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-(2-phenoxyethyl)piperidine-2-carboxamide

C23H28F2N2O3 — CID 130458690

IUPAC(2R)-4,4-difluoro-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-(2-phenoxyethyl)piperidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CC(F)(F)CCN1CCOc1ccccc1)c1ccc(CO)cc1
InChIInChI=1S/C23H28F2N2O3/c1-17(19-9-7-18(16-28)8-10-19)26-22(29)21-15-23(24,25)11-12-27(21)13-14-30-20-5-3-2-4-6-20/h2-10,17,21,28H,11-16H2,1H3,(H,26,29)/t17-,21+/m0/s1
InChIKeyKBIARZBMEPRGIV-LAUBAEHRSA-N
MW418.48 g/mol
LogP3.53
Rot. Bonds8

About (2R)-4,4-difluoro-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-(2-phenoxyethyl)piperidine-2-carboxamide

(2R)-4,4-difluoro-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-(2-phenoxyethyl)piperidine-2-carboxamide (PubChem CID 130458690) has the molecular formula C23H28F2N2O3 and a molecular weight of 418.48 g/mol. Its IUPAC name is (2R)-4,4-difluoro-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-(2-phenoxyethyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4,4-difluoro-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-(2-phenoxyethyl)piperidine-2-carboxamide
PubChem CID130458690
Molecular FormulaC23H28F2N2O3
Molecular Weight418.48 g/mol
Exact Mass418.21
IUPAC Name(2R)-4,4-difluoro-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-(2-phenoxyethyl)piperidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CC(F)(F)CCN1CCOc1ccccc1)c1ccc(CO)cc1
InChIInChI=1S/C23H28F2N2O3/c1-17(19-9-7-18(16-28)8-10-19)26-22(29)21-15-23(24,25)11-12-27(21)13-14-30-20-5-3-2-4-6-20/h2-10,17,21,28H,11-16H2,1H3,(H,26,29)/t17-,21+/m0/s1
InChIKeyKBIARZBMEPRGIV-LAUBAEHRSA-N
XLogP3.53
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-4,4-difluoro-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-(2-phenoxyethyl)piperidine-2-carboxamide with MolForge

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Related Compounds

methyl 4-[(1S)-1-[[(2S)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530121
methyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530130
(2R)-4,4-difluoro-1-[2-(4-fluorophenoxy)ethyl]-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 130458710
(2R)-4,4-difluoro-1-[2-(4-fluorophenoxy)ethyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide
CID 174801398
methyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122220426
methyl 4-[(1S)-1-[[(2R,4S)-4-hydroxy-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530127
4-[(1S)-1-[[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 86280673
4-[(1S)-1-[[2-methyl-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 122547125
methyl 4-[(2R)-4-oxo-4-[(2R)-1-(2-phenoxyethyl)piperidin-2-yl]butan-2-yl]benzoate
CID 147911505
4-[(1S)-1-[[4,4-difluoro-1-(2-phenoxyethylamino)cyclohexanecarbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163364986
2-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]phenoxy]acetic acid
CID 129468768
(2S)-1-methyl-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 12739440

Frequently Asked Questions

What is the IUPAC name of (2R)-4,4-difluoro-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-(2-phenoxyethyl)piperidine-2-carboxamide?
The IUPAC name of (2R)-4,4-difluoro-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-(2-phenoxyethyl)piperidine-2-carboxamide (CID 130458690) is (2R)-4,4-difluoro-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-(2-phenoxyethyl)piperidine-2-carboxamide.
What is the SMILES notation for (2R)-4,4-difluoro-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-(2-phenoxyethyl)piperidine-2-carboxamide?
The canonical SMILES for (2R)-4,4-difluoro-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-(2-phenoxyethyl)piperidine-2-carboxamide is C[C@H](NC(=O)[C@H]1CC(F)(F)CCN1CCOc1ccccc1)c1ccc(CO)cc1.
What is the InChIKey of (2R)-4,4-difluoro-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-(2-phenoxyethyl)piperidine-2-carboxamide?
The InChIKey is KBIARZBMEPRGIV-LAUBAEHRSA-N. The full InChI is InChI=1S/C23H28F2N2O3/c1-17(19-9-7-18(16-28)8-10-19)26-22(29)21-15-23(24,25)11-12-27(21)13-14-30-20-5-3-2-4-6-20/h2-10,17,21,28H,11-16H2,1H3,(H,26,29)/t17-,21+/m0/s1.
What are the key properties of (2R)-4,4-difluoro-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-(2-phenoxyethyl)piperidine-2-carboxamide?
(2R)-4,4-difluoro-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-(2-phenoxyethyl)piperidine-2-carboxamide has a molecular weight of 418.48 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4-difluoro-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-(2-phenoxyethyl)piperidine-2-carboxamide is sourced from PubChem (CID 130458690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).