1-[4-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid

C21H22F2N2O2 — CID 18423009

IUPAC1-[4-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(CN3CCN(c4ccc(F)cc4F)CC3)cc2)CC1
InChIInChI=1S/C21H22F2N2O2/c22-17-5-6-19(18(23)13-17)25-11-9-24(10-12-25)14-15-1-3-16(4-2-15)21(7-8-21)20(26)27/h1-6,13H,7-12,14H2,(H,26,27)
InChIKeyVNGSMXLQDXASJQ-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.40
Rot. Bonds5

About 1-[4-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 18423009) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-[4-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID18423009
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name1-[4-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(CN3CCN(c4ccc(F)cc4F)CC3)cc2)CC1
InChIInChI=1S/C21H22F2N2O2/c22-17-5-6-19(18(23)13-17)25-11-9-24(10-12-25)14-15-1-3-16(4-2-15)21(7-8-21)20(26)27/h1-6,13H,7-12,14H2,(H,26,27)
InChIKeyVNGSMXLQDXASJQ-UHFFFAOYSA-N
XLogP3.40
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2-[3-[2-Fluoro-5-(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 73777111
[2-[4-(4-Fluorophenyl)piperazin-1-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 2621380
2-(4-Phenylpiperazin-1-yl)ethyl 1-phenylcyclopentane-1-carboxylate;hydrochloride
CID 45264309
2-[3-[1-[3-Fluoro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 71456488
2-[3-[3-Methyl-5-(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 73777157
2-[3-[2-Methyl-5-(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 73777179
US10513493, Example 22
CID 118302021
2-[3-[2-(Difluoromethyl)-5-fluorophenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 73777089
2-[3-(2-Cyano-5-fluorophenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 73777112
2-[3-[2,5-Bis(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 73777116
2-[3-[3,5-Bis(difluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 73777132
2-[3-[3-Tert-butyl-5-(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 73777133

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid (CID 18423009) is 1-[4-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc(CN3CCN(c4ccc(F)cc4F)CC3)cc2)CC1.
What is the InChIKey of 1-[4-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is VNGSMXLQDXASJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O2/c22-17-5-6-19(18(23)13-17)25-11-9-24(10-12-25)14-15-1-3-16(4-2-15)21(7-8-21)20(26)27/h1-6,13H,7-12,14H2,(H,26,27).
What are the key properties of 1-[4-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 372.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 18423009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).