1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid

C18H22ClFN2O3 — CID 122123332

IUPAC1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCC2(c3ccc(F)cc3Cl)CC2)C1
InChIInChI=1S/C18H22ClFN2O3/c1-11-6-12(16(23)24)9-22(8-11)17(25)21-10-18(4-5-18)14-3-2-13(20)7-15(14)19/h2-3,7,11-12H,4-6,8-10H2,1H3,(H,21,25)(H,23,24)
InChIKeyAUSVOIQURSYHJH-UHFFFAOYSA-N
MW368.84 g/mol
LogP3.26
Rot. Bonds4

About 1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122123332) has the molecular formula C18H22ClFN2O3 and a molecular weight of 368.84 g/mol. Its IUPAC name is 1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122123332
Molecular FormulaC18H22ClFN2O3
Molecular Weight368.84 g/mol
Exact Mass368.13
IUPAC Name1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCC2(c3ccc(F)cc3Cl)CC2)C1
InChIInChI=1S/C18H22ClFN2O3/c1-11-6-12(16(23)24)9-22(8-11)17(25)21-10-18(4-5-18)14-3-2-13(20)7-15(14)19/h2-3,7,11-12H,4-6,8-10H2,1H3,(H,21,25)(H,23,24)
InChIKeyAUSVOIQURSYHJH-UHFFFAOYSA-N
XLogP3.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

N-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-(1-methylimidazol-2-yl)pyrrolidine-1-carboxamide
CID 138996449
N-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 139001025
1-[(3,5-difluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101962
5-methyl-1-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122123657
1-[(4-chloro-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102090
5-methyl-1-[(2-methyl-1,3-dihydroinden-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122123345
1-[2-(4-fluorophenoxy)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122962
(2R)-N-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-2-methoxypropanamide
CID 97330719
5-methyl-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122123957
1-[4-(4-fluorophenoxy)butylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122228
1-[2-(2-chloro-4-fluorophenoxy)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118284
1-[(4-fluoro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102573

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122123332) is 1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)NCC2(c3ccc(F)cc3Cl)CC2)C1.
What is the InChIKey of 1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is AUSVOIQURSYHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O3/c1-11-6-12(16(23)24)9-22(8-11)17(25)21-10-18(4-5-18)14-3-2-13(20)7-15(14)19/h2-3,7,11-12H,4-6,8-10H2,1H3,(H,21,25)(H,23,24).
What are the key properties of 1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 368.84 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122123332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).