(3R,5S)-1-[(1-ethylpyrazol-4-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid

C19H23FN4O3 — CID 133134912

IUPAC(3R,5S)-1-[(1-ethylpyrazol-4-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCCn1cc(CN2C[C@H](C(=O)O)C[C@H](C(=O)Nc3ccc(F)cc3)C2)cn1
InChIInChI=1S/C19H23FN4O3/c1-2-24-10-13(8-21-24)9-23-11-14(7-15(12-23)19(26)27)18(25)22-17-5-3-16(20)4-6-17/h3-6,8,10,14-15H,2,7,9,11-12H2,1H3,(H,22,25)(H,26,27)/t14-,15+/m0/s1
InChIKeyZEWYWATULPMYJL-LSDHHAIUSA-N
MW374.42 g/mol
LogP2.20
Rot. Bonds6

About (3R,5S)-1-[(1-ethylpyrazol-4-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid

(3R,5S)-1-[(1-ethylpyrazol-4-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 133134912) has the molecular formula C19H23FN4O3 and a molecular weight of 374.42 g/mol. Its IUPAC name is (3R,5S)-1-[(1-ethylpyrazol-4-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-1-[(1-ethylpyrazol-4-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID133134912
Molecular FormulaC19H23FN4O3
Molecular Weight374.42 g/mol
Exact Mass374.18
IUPAC Name(3R,5S)-1-[(1-ethylpyrazol-4-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCCn1cc(CN2C[C@H](C(=O)O)C[C@H](C(=O)Nc3ccc(F)cc3)C2)cn1
InChIInChI=1S/C19H23FN4O3/c1-2-24-10-13(8-21-24)9-23-11-14(7-15(12-23)19(26)27)18(25)22-17-5-3-16(20)4-6-17/h3-6,8,10,14-15H,2,7,9,11-12H2,1H3,(H,22,25)(H,26,27)/t14-,15+/m0/s1
InChIKeyZEWYWATULPMYJL-LSDHHAIUSA-N
XLogP2.20
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-1-(2,2-dimethylpropyl)-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 133113152
(3R,5S)-5-[(4-fluorophenyl)carbamoyl]-1-[(3-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 133132479
(3S,5R)-1-(1H-imidazol-5-ylmethyl)-5-[(6-methyl-3-pyridinyl)carbamoyl]piperidine-3-carboxylic acid
CID 56868443
1-[(1-benzylpyrazol-4-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125500
(3R,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(5-methylpyrazolidine-3-carbonyl)piperidine-3-carboxylic acid
CID 133124731
(3S,5S)-1-(2-methylpropyl)-5-[(6-methyl-3-pyridinyl)carbamoyl]piperidine-3-carboxylic acid
CID 56868089
1-[(1-ethylpyrazol-4-yl)methyl]-N-(3-pyrazol-1-ylphenyl)piperidine-3-carboxamide
CID 45197200
trans-(1R,2R)-2-[[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 51392378
(3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 92581391
N-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 45019225
(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-3-N-[(3,5-dimethylphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide
CID 56859180
(3R,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 92565447

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[(1-ethylpyrazol-4-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-1-[(1-ethylpyrazol-4-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid (CID 133134912) is (3R,5S)-1-[(1-ethylpyrazol-4-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-1-[(1-ethylpyrazol-4-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-1-[(1-ethylpyrazol-4-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid is CCn1cc(CN2C[C@H](C(=O)O)C[C@H](C(=O)Nc3ccc(F)cc3)C2)cn1.
What is the InChIKey of (3R,5S)-1-[(1-ethylpyrazol-4-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is ZEWYWATULPMYJL-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H23FN4O3/c1-2-24-10-13(8-21-24)9-23-11-14(7-15(12-23)19(26)27)18(25)22-17-5-3-16(20)4-6-17/h3-6,8,10,14-15H,2,7,9,11-12H2,1H3,(H,22,25)(H,26,27)/t14-,15+/m0/s1.
What are the key properties of (3R,5S)-1-[(1-ethylpyrazol-4-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid?
(3R,5S)-1-[(1-ethylpyrazol-4-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 374.42 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[(1-ethylpyrazol-4-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 133134912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).