N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2,2-trimethyl-4-oxo-3H-pyran-6-carboxamide

C23H31FN2O3 — CID 26411941

IUPACN-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2,2-trimethyl-4-oxo-3H-pyran-6-carboxamide
SMILESCN(C[C@H]1CCCN(CCc2ccc(F)cc2)C1)C(=O)C1=CC(=O)CC(C)(C)O1
InChIInChI=1S/C23H31FN2O3/c1-23(2)14-20(27)13-21(29-23)22(28)25(3)15-18-5-4-11-26(16-18)12-10-17-6-8-19(24)9-7-17/h6-9,13,18H,4-5,10-12,14-16H2,1-3H3/t18-/m1/s1
InChIKeyYHWNGSHYIIXCRC-GOSISDBHSA-N
MW402.51 g/mol
LogP3.19
Rot. Bonds6

About N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2,2-trimethyl-4-oxo-3H-pyran-6-carboxamide

N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2,2-trimethyl-4-oxo-3H-pyran-6-carboxamide (PubChem CID 26411941) has the molecular formula C23H31FN2O3 and a molecular weight of 402.51 g/mol. Its IUPAC name is N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2,2-trimethyl-4-oxo-3H-pyran-6-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2,2-trimethyl-4-oxo-3H-pyran-6-carboxamide
PubChem CID26411941
Molecular FormulaC23H31FN2O3
Molecular Weight402.51 g/mol
Exact Mass402.23
IUPAC NameN-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2,2-trimethyl-4-oxo-3H-pyran-6-carboxamide
SMILESCN(C[C@H]1CCCN(CCc2ccc(F)cc2)C1)C(=O)C1=CC(=O)CC(C)(C)O1
InChIInChI=1S/C23H31FN2O3/c1-23(2)14-20(27)13-21(29-23)22(28)25(3)15-18-5-4-11-26(16-18)12-10-17-6-8-19(24)9-7-17/h6-9,13,18H,4-5,10-12,14-16H2,1-3H3/t18-/m1/s1
InChIKeyYHWNGSHYIIXCRC-GOSISDBHSA-N
XLogP3.19
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2,2-trimethyl-4-oxo-3H-pyran-6-carboxamide
CID 26411939
N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-4-fluoro-N-methylbenzamide
CID 45179371
1-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-propylurea
CID 25448302
N'-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide
CID 42404091
N-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2-dimethyl-6-oxo-1H-pyridine-4-carboxamide
CID 97284932
N'-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N'-methylbutanediamide
CID 23723218
methyl 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylcarbamoyl]benzoate
CID 25369950
4-chloro-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide
CID 97270147
N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylcyclobutanamine
CID 26392696
3-(2-fluorophenyl)-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylpropanamide
CID 42402093
N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 42212910
3-(2,4-dimethylphenyl)-1-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methylurea
CID 26400867

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2,2-trimethyl-4-oxo-3H-pyran-6-carboxamide?
The IUPAC name of N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2,2-trimethyl-4-oxo-3H-pyran-6-carboxamide (CID 26411941) is N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2,2-trimethyl-4-oxo-3H-pyran-6-carboxamide.
What is the SMILES notation for N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2,2-trimethyl-4-oxo-3H-pyran-6-carboxamide?
The canonical SMILES for N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2,2-trimethyl-4-oxo-3H-pyran-6-carboxamide is CN(C[C@H]1CCCN(CCc2ccc(F)cc2)C1)C(=O)C1=CC(=O)CC(C)(C)O1.
What is the InChIKey of N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2,2-trimethyl-4-oxo-3H-pyran-6-carboxamide?
The InChIKey is YHWNGSHYIIXCRC-GOSISDBHSA-N. The full InChI is InChI=1S/C23H31FN2O3/c1-23(2)14-20(27)13-21(29-23)22(28)25(3)15-18-5-4-11-26(16-18)12-10-17-6-8-19(24)9-7-17/h6-9,13,18H,4-5,10-12,14-16H2,1-3H3/t18-/m1/s1.
What are the key properties of N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2,2-trimethyl-4-oxo-3H-pyran-6-carboxamide?
N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2,2-trimethyl-4-oxo-3H-pyran-6-carboxamide has a molecular weight of 402.51 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2,2-trimethyl-4-oxo-3H-pyran-6-carboxamide is sourced from PubChem (CID 26411941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).