(3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

C21H27FN4O2 — CID 25308685

IUPAC(3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
SMILESCCn1nc(C)c(CNC(=O)[C@H]2CCC(=O)N(Cc3cccc(F)c3)C2)c1C
InChIInChI=1S/C21H27FN4O2/c1-4-26-15(3)19(14(2)24-26)11-23-21(28)17-8-9-20(27)25(13-17)12-16-6-5-7-18(22)10-16/h5-7,10,17H,4,8-9,11-13H2,1-3H3,(H,23,28)/t17-/m0/s1
InChIKeyATBMLPRFENIMAH-KRWDZBQOSA-N
MW386.47 g/mol
LogP2.71
Rot. Bonds6

About (3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

(3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide (PubChem CID 25308685) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is (3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
PubChem CID25308685
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name(3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
SMILESCCn1nc(C)c(CNC(=O)[C@H]2CCC(=O)N(Cc3cccc(F)c3)C2)c1C
InChIInChI=1S/C21H27FN4O2/c1-4-26-15(3)19(14(2)24-26)11-23-21(28)17-8-9-20(27)25(13-17)12-16-6-5-7-18(22)10-16/h5-7,10,17H,4,8-9,11-13H2,1-3H3,(H,23,28)/t17-/m0/s1
InChIKeyATBMLPRFENIMAH-KRWDZBQOSA-N
XLogP2.71
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 25371700
(3R)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
CID 42564642
(3R)-N-(2-ethoxyethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 42463392
(3S)-N-cyclopropyl-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 42193496
(3R)-1-[(3-fluorophenyl)methyl]-6-oxo-N-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 42591232
(3R)-1-ethyl-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
CID 97119210
(3R)-N-(1-benzothiophen-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 26333823
(3R)-N-[3-(2-ethylimidazol-1-yl)propyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 95199974
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 56704546
(3R)-1-[(3-fluorophenyl)methyl]-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-6-oxopiperidine-3-carboxamide
CID 25385170
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 24791193
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]cyclobutanecarboxamide
CID 4305269

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide (CID 25308685) is (3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide is CCn1nc(C)c(CNC(=O)[C@H]2CCC(=O)N(Cc3cccc(F)c3)C2)c1C.
What is the InChIKey of (3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide?
The InChIKey is ATBMLPRFENIMAH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-4-26-15(3)19(14(2)24-26)11-23-21(28)17-8-9-20(27)25(13-17)12-16-6-5-7-18(22)10-16/h5-7,10,17H,4,8-9,11-13H2,1-3H3,(H,23,28)/t17-/m0/s1.
What are the key properties of (3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide?
(3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide has a molecular weight of 386.47 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 25308685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).