2-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid

C14H14Cl2FNO3 — CID 107571616

IUPAC2-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(C(=O)Nc2cc(Cl)c(F)c(Cl)c2)C1
InChIInChI=1S/C14H14Cl2FNO3/c1-6-2-8(9(3-6)14(20)21)13(19)18-7-4-10(15)12(17)11(16)5-7/h4-6,8-9H,2-3H2,1H3,(H,18,19)(H,20,21)
InChIKeyHWKPQRWDKBSQIH-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.82
Rot. Bonds3

About 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid

2-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid (PubChem CID 107571616) has the molecular formula C14H14Cl2FNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
PubChem CID107571616
Molecular FormulaC14H14Cl2FNO3
Molecular Weight334.17 g/mol
Exact Mass333.03
IUPAC Name2-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(C(=O)Nc2cc(Cl)c(F)c(Cl)c2)C1
InChIInChI=1S/C14H14Cl2FNO3/c1-6-2-8(9(3-6)14(20)21)13(19)18-7-4-10(15)12(17)11(16)5-7/h4-6,8-9H,2-3H2,1H3,(H,18,19)(H,20,21)
InChIKeyHWKPQRWDKBSQIH-UHFFFAOYSA-N
XLogP3.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-2-[(3,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 7100101
cis-(1S,2R)-2-[(3,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 7100099
4-methyl-2-[(2,4,5-trifluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114390949
2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 107618657
2-amino-N-(3,5-dichloro-4-fluorophenyl)cyclopentane-1-carboxamide
CID 107574334
4-methyl-2-[(4-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114390370
4-methyl-2-[(3-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114390373
5-[[(1R,2S)-2-carboxycyclopropanecarbonyl]amino]-2-chlorobenzoic acid
CID 93366698
cis-(1R,3S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106320322
2-[(5-acetamido-2-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 119180306
2-[(3,5-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270376
2-[(3-chloro-4-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120976871

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid (CID 107571616) is 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid is CC1CC(C(=O)O)C(C(=O)Nc2cc(Cl)c(F)c(Cl)c2)C1.
What is the InChIKey of 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid?
The InChIKey is HWKPQRWDKBSQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2FNO3/c1-6-2-8(9(3-6)14(20)21)13(19)18-7-4-10(15)12(17)11(16)5-7/h4-6,8-9H,2-3H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid?
2-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid has a molecular weight of 334.17 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 107571616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).