1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid

C26H32F2N2O3 — CID 157085316

IUPAC1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C2(C(=O)O)CC2)cc1NC(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C26H32F2N2O3/c1-16(2)14-30(15-17(3)4)23-8-6-19(26(9-10-26)25(32)33)12-22(23)29-24(31)11-18-5-7-20(27)13-21(18)28/h5-8,12-13,16-17H,9-11,14-15H2,1-4H3,(H,29,31)(H,32,33)
InChIKeyYILODKXCMSRJTC-UHFFFAOYSA-N
MW458.55 g/mol
LogP5.38
Rot. Bonds10

About 1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid

1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 157085316) has the molecular formula C26H32F2N2O3 and a molecular weight of 458.55 g/mol. Its IUPAC name is 1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID157085316
Molecular FormulaC26H32F2N2O3
Molecular Weight458.55 g/mol
Exact Mass458.24
IUPAC Name1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C2(C(=O)O)CC2)cc1NC(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C26H32F2N2O3/c1-16(2)14-30(15-17(3)4)23-8-6-19(26(9-10-26)25(32)33)12-22(23)29-24(31)11-18-5-7-20(27)13-21(18)28/h5-8,12-13,16-17H,9-11,14-15H2,1-4H3,(H,29,31)(H,32,33)
InChIKeyYILODKXCMSRJTC-UHFFFAOYSA-N
XLogP5.38
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 130303179
4-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]oxane-4-carboxylic acid
CID 130303120
methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenoxy]-2-methylpropanoate
CID 160797418
ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]prop-2-enoate
CID 158980755
lithium;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]sulfanyl-2-methylpropanoic acid;N-[2-[bis(2-methylpropyl)amino]-5-(2-methyl-3-oxobutan-2-yl)sulfanylphenyl]-2-(2,4-difluorophenyl)acetamide;hydroxide
CID 163956820
2-[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropyl]acetic acid
CID 158975465
N-[2-[bis(2-methylpropyl)amino]-5-(1-isocyanocyclobutyl)phenyl]-2-(2,4-difluorophenyl)acetamide;N-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)cyclobutyl]phenyl]-2-(2,4-difluorophenyl)acetamide;2,4-difluoro-1-isocyanatobenzene;4-(1-isocyanocyclobutyl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine
CID 159194871
2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid
CID 130303088
N-[2-(1-chloroethyl)phenyl]-2-(2,4-difluorophenyl)acetamide
CID 114304752
1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenyl]cyclobutane-1-carboxylic acid;1-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylfuran-2-yl)acetyl]amino]phenyl]cyclobutane-1-carboxylic acid;1-[4-[bis(2-methylpropyl)amino]-3-[(2-pyridin-3-ylacetyl)amino]phenyl]cyclobutane-1-carboxylic acid;N-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)cyclobutyl]phenyl]-2-(2-fluoro-4-methylphenyl)acetamide;1-[3-[[2-(4-methylfuran-2-yl)acetyl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopentane-1-carboxylic acid
CID 159464689
1-[4-[cyclohexyl(2-methoxyethyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenyl]cyclobutane-1-carboxylic acid;[1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenyl]cyclobutyl] formate;1-[4-[ethyl(oxan-4-yl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-4-[(2-methoxy-2-methylpropyl)-(2-methylpropyl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid
CID 163637773
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 118676114

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid (CID 157085316) is 1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid is CC(C)CN(CC(C)C)c1ccc(C2(C(=O)O)CC2)cc1NC(=O)Cc1ccc(F)cc1F.
What is the InChIKey of 1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is YILODKXCMSRJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N2O3/c1-16(2)14-30(15-17(3)4)23-8-6-19(26(9-10-26)25(32)33)12-22(23)29-24(31)11-18-5-7-20(27)13-21(18)28/h5-8,12-13,16-17H,9-11,14-15H2,1-4H3,(H,29,31)(H,32,33).
What are the key properties of 1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 458.55 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 157085316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).