2-[4-[bis(2-methylpropyl)amino]-5-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-fluorophenyl]benzoic acid

C28H30ClF2N3O3 — CID 121474541

IUPAC2-[4-[bis(2-methylpropyl)amino]-5-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-fluorophenyl]benzoic acid
SMILESCC(C)CN(CC(C)C)c1cc(F)c(-c2ccccc2C(=O)O)cc1NC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C28H30ClF2N3O3/c1-16(2)14-34(15-17(3)4)26-13-22(30)21(19-7-5-6-8-20(19)27(35)36)12-25(26)33-28(37)32-24-10-9-18(29)11-23(24)31/h5-13,16-17H,14-15H2,1-4H3,(H,35,36)(H2,32,33,37)
InChIKeyIXOKCVPMBFWPIG-UHFFFAOYSA-N
MW530.02 g/mol
LogP7.75
Rot. Bonds9

About 2-[4-[bis(2-methylpropyl)amino]-5-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-fluorophenyl]benzoic acid

2-[4-[bis(2-methylpropyl)amino]-5-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-fluorophenyl]benzoic acid (PubChem CID 121474541) has the molecular formula C28H30ClF2N3O3 and a molecular weight of 530.02 g/mol. Its IUPAC name is 2-[4-[bis(2-methylpropyl)amino]-5-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-fluorophenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[bis(2-methylpropyl)amino]-5-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-fluorophenyl]benzoic acid
PubChem CID121474541
Molecular FormulaC28H30ClF2N3O3
Molecular Weight530.02 g/mol
Exact Mass529.19
IUPAC Name2-[4-[bis(2-methylpropyl)amino]-5-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-fluorophenyl]benzoic acid
SMILESCC(C)CN(CC(C)C)c1cc(F)c(-c2ccccc2C(=O)O)cc1NC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C28H30ClF2N3O3/c1-16(2)14-34(15-17(3)4)26-13-22(30)21(19-7-5-6-8-20(19)27(35)36)12-25(26)33-28(37)32-24-10-9-18(29)11-23(24)31/h5-13,16-17H,14-15H2,1-4H3,(H,35,36)(H2,32,33,37)
InChIKeyIXOKCVPMBFWPIG-UHFFFAOYSA-N
XLogP7.75
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.02
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[4-[bis(2-methylpropyl)amino]-5-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-fluorophenyl]benzoic acid with MolForge

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Related Compounds

2-[3-[(2-fluorophenyl)carbamoylamino]-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]benzoic acid
CID 121474570
2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid
CID 130303088
1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 130303179
1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-chloro-2,6-difluorophenyl)urea
CID 121469174
5-chloro-2-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]benzoic acid
CID 141008013
5-chloro-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid
CID 82938792
(2S)-N-(4-chloro-2-fluorophenyl)-2-phenylpropanamide
CID 896234
2-[(5-chloro-2-fluorophenyl)carbamoylamino]benzoic acid
CID 61198828
4-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]oxane-4-carboxylic acid
CID 130303120
2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469094
5-chloro-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 61187936
2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid
CID 55009627

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-methylpropyl)amino]-5-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-fluorophenyl]benzoic acid?
The IUPAC name of 2-[4-[bis(2-methylpropyl)amino]-5-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-fluorophenyl]benzoic acid (CID 121474541) is 2-[4-[bis(2-methylpropyl)amino]-5-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-fluorophenyl]benzoic acid.
What is the SMILES notation for 2-[4-[bis(2-methylpropyl)amino]-5-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-fluorophenyl]benzoic acid?
The canonical SMILES for 2-[4-[bis(2-methylpropyl)amino]-5-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-fluorophenyl]benzoic acid is CC(C)CN(CC(C)C)c1cc(F)c(-c2ccccc2C(=O)O)cc1NC(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of 2-[4-[bis(2-methylpropyl)amino]-5-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-fluorophenyl]benzoic acid?
The InChIKey is IXOKCVPMBFWPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF2N3O3/c1-16(2)14-34(15-17(3)4)26-13-22(30)21(19-7-5-6-8-20(19)27(35)36)12-25(26)33-28(37)32-24-10-9-18(29)11-23(24)31/h5-13,16-17H,14-15H2,1-4H3,(H,35,36)(H2,32,33,37).
What are the key properties of 2-[4-[bis(2-methylpropyl)amino]-5-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-fluorophenyl]benzoic acid?
2-[4-[bis(2-methylpropyl)amino]-5-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-fluorophenyl]benzoic acid has a molecular weight of 530.02 g/mol, XLogP of 7.75, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2-methylpropyl)amino]-5-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-fluorophenyl]benzoic acid is sourced from PubChem (CID 121474541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).