(3R,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(5-methylpyrazolidine-3-carbonyl)piperidine-3-carboxylic acid

C18H23FN4O4 — CID 133124731

IUPAC(3R,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(5-methylpyrazolidine-3-carbonyl)piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)N2C[C@H](C(=O)O)C[C@@H](C(=O)Nc3ccc(F)cc3)C2)NN1
InChIInChI=1S/C18H23FN4O4/c1-10-6-15(22-21-10)17(25)23-8-11(7-12(9-23)18(26)27)16(24)20-14-4-2-13(19)3-5-14/h2-5,10-12,15,21-22H,6-9H2,1H3,(H,20,24)(H,26,27)/t10?,11-,12-,15?/m1/s1
InChIKeyXIPXAOKHPJZSRG-HFXYEQLZSA-N
MW378.40 g/mol
LogP0.57
Rot. Bonds4

About (3R,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(5-methylpyrazolidine-3-carbonyl)piperidine-3-carboxylic acid

(3R,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(5-methylpyrazolidine-3-carbonyl)piperidine-3-carboxylic acid (PubChem CID 133124731) has the molecular formula C18H23FN4O4 and a molecular weight of 378.40 g/mol. Its IUPAC name is (3R,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(5-methylpyrazolidine-3-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(5-methylpyrazolidine-3-carbonyl)piperidine-3-carboxylic acid
PubChem CID133124731
Molecular FormulaC18H23FN4O4
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC Name(3R,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(5-methylpyrazolidine-3-carbonyl)piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)N2C[C@H](C(=O)O)C[C@@H](C(=O)Nc3ccc(F)cc3)C2)NN1
InChIInChI=1S/C18H23FN4O4/c1-10-6-15(22-21-10)17(25)23-8-11(7-12(9-23)18(26)27)16(24)20-14-4-2-13(19)3-5-14/h2-5,10-12,15,21-22H,6-9H2,1H3,(H,20,24)(H,26,27)/t10?,11-,12-,15?/m1/s1
InChIKeyXIPXAOKHPJZSRG-HFXYEQLZSA-N
XLogP0.57
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 50.57
H-Bond Donors ≤ 54
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)-1-[(1-ethylpyrazol-4-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 133134912
(3R,5S)-5-[(4-fluorophenyl)carbamoyl]-1-[(3-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 133132479
N-(4-fluorophenyl)cyclopropanecarboxamide
CID 532027
(1R,6R)-6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 802021
4-N-(4-fluorophenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150302
(3S)-3-N-(4-fluorophenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9070375
(3S,5S)-1-(2-methylpropyl)-5-[(6-methyl-3-pyridinyl)carbamoyl]piperidine-3-carboxylic acid
CID 56868089
(3S,5R)-1-(1H-imidazol-5-ylmethyl)-5-[(6-methyl-3-pyridinyl)carbamoyl]piperidine-3-carboxylic acid
CID 56868443
4-ethyl-2-[(4-fluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114511373
1-(3,4-difluorobenzoyl)-N-(4-fluorophenyl)azetidine-3-carboxamide
CID 90513686
N-(4-chlorophenyl)-1-(4-fluorobenzoyl)-5-phenylpiperidine-3-carboxamide
CID 42868400

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(5-methylpyrazolidine-3-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(5-methylpyrazolidine-3-carbonyl)piperidine-3-carboxylic acid (CID 133124731) is (3R,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(5-methylpyrazolidine-3-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(5-methylpyrazolidine-3-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(5-methylpyrazolidine-3-carbonyl)piperidine-3-carboxylic acid is CC1CC(C(=O)N2C[C@H](C(=O)O)C[C@@H](C(=O)Nc3ccc(F)cc3)C2)NN1.
What is the InChIKey of (3R,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(5-methylpyrazolidine-3-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is XIPXAOKHPJZSRG-HFXYEQLZSA-N. The full InChI is InChI=1S/C18H23FN4O4/c1-10-6-15(22-21-10)17(25)23-8-11(7-12(9-23)18(26)27)16(24)20-14-4-2-13(19)3-5-14/h2-5,10-12,15,21-22H,6-9H2,1H3,(H,20,24)(H,26,27)/t10?,11-,12-,15?/m1/s1.
What are the key properties of (3R,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(5-methylpyrazolidine-3-carbonyl)piperidine-3-carboxylic acid?
(3R,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(5-methylpyrazolidine-3-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 378.40 g/mol, XLogP of 0.57, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(5-methylpyrazolidine-3-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 133124731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).