4-methyl-2-[(2,4,5-trifluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid

C14H14F3NO3 — CID 114390949

IUPAC4-methyl-2-[(2,4,5-trifluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(C(=O)Nc2cc(F)c(F)cc2F)C1
InChIInChI=1S/C14H14F3NO3/c1-6-2-7(8(3-6)14(20)21)13(19)18-12-5-10(16)9(15)4-11(12)17/h4-8H,2-3H2,1H3,(H,18,19)(H,20,21)
InChIKeyFZPGQWFUTDYSNH-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.79
Rot. Bonds3

About 4-methyl-2-[(2,4,5-trifluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid

4-methyl-2-[(2,4,5-trifluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 114390949) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 4-methyl-2-[(2,4,5-trifluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[(2,4,5-trifluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID114390949
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name4-methyl-2-[(2,4,5-trifluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(C(=O)Nc2cc(F)c(F)cc2F)C1
InChIInChI=1S/C14H14F3NO3/c1-6-2-7(8(3-6)14(20)21)13(19)18-12-5-10(16)9(15)4-11(12)17/h4-8H,2-3H2,1H3,(H,18,19)(H,20,21)
InChIKeyFZPGQWFUTDYSNH-UHFFFAOYSA-N
XLogP2.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 7100103
2-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 107571616
2-[(2-bromo-4-chlorophenyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114391211
2-[(2,5-difluoro-4-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120977022
cis-(1S,2R)-2-[(3,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 7100099
trans-(1S,2S)-2-[(3,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 7100101
2-[(2,5-difluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 103584586
4-methyl-2-[(4-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114390370
2-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 102852552
6-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 102846194
4-methyl-2-(pyrimidin-2-ylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114391221
cis-(1R,2S)-4-methyl-2-(pyrimidin-2-ylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114092674

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2,4,5-trifluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 4-methyl-2-[(2,4,5-trifluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid (CID 114390949) is 4-methyl-2-[(2,4,5-trifluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[(2,4,5-trifluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 4-methyl-2-[(2,4,5-trifluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid is CC1CC(C(=O)O)C(C(=O)Nc2cc(F)c(F)cc2F)C1.
What is the InChIKey of 4-methyl-2-[(2,4,5-trifluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is FZPGQWFUTDYSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-6-2-7(8(3-6)14(20)21)13(19)18-12-5-10(16)9(15)4-11(12)17/h4-8H,2-3H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-methyl-2-[(2,4,5-trifluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid?
4-methyl-2-[(2,4,5-trifluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 301.26 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2,4,5-trifluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114390949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).