2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(2-fluorophenyl)carbamoylamino]phenyl]benzoic acid

C27H30FN3O3 — CID 121469072

IUPAC2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(2-fluorophenyl)carbamoylamino]phenyl]benzoic acid
SMILESCCC(Nc1ccc(-c2ccccc2C(=O)O)cc1NC(=O)Nc1ccccc1F)C(C)(C)C
InChIInChI=1S/C27H30FN3O3/c1-5-24(27(2,3)4)29-22-15-14-17(18-10-6-7-11-19(18)25(32)33)16-23(22)31-26(34)30-21-13-9-8-12-20(21)28/h6-16,24,29H,5H2,1-4H3,(H,32,33)(H2,30,31,34)
InChIKeyFDXNCTMLNOEFNT-UHFFFAOYSA-N
MW463.55 g/mol
LogP7.07
Rot. Bonds7

About 2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(2-fluorophenyl)carbamoylamino]phenyl]benzoic acid

2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(2-fluorophenyl)carbamoylamino]phenyl]benzoic acid (PubChem CID 121469072) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(2-fluorophenyl)carbamoylamino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(2-fluorophenyl)carbamoylamino]phenyl]benzoic acid
PubChem CID121469072
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(2-fluorophenyl)carbamoylamino]phenyl]benzoic acid
SMILESCCC(Nc1ccc(-c2ccccc2C(=O)O)cc1NC(=O)Nc1ccccc1F)C(C)(C)C
InChIInChI=1S/C27H30FN3O3/c1-5-24(27(2,3)4)29-22-15-14-17(18-10-6-7-11-19(18)25(32)33)16-23(22)31-26(34)30-21-13-9-8-12-20(21)28/h6-16,24,29H,5H2,1-4H3,(H,32,33)(H2,30,31,34)
InChIKeyFDXNCTMLNOEFNT-UHFFFAOYSA-N
XLogP7.07
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 57.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469025
2-[3-[(2-fluorophenyl)carbamoylamino]-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]benzoic acid
CID 121474570
1-[2-[(1-cyclopentyl-2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(2-fluorophenyl)urea
CID 121469234
3-[(2-fluorophenyl)carbamoylamino]-2-methylbenzoic acid
CID 62947575
1-[(2R)-butan-2-yl]-3-(2-fluorophenyl)urea
CID 727758
ethyl 2-[(2-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537679
N-(2-fluorophenyl)-2-phenylbutanamide
CID 3897268
(2R)-N-(2-fluorophenyl)-2-phenylbutanamide
CID 7313846
2-[(5-chloro-2-fluorophenyl)carbamoylamino]benzoic acid
CID 61198828
1-(2-fluorophenyl)-3-[(E)-2-methylbut-1-enyl]urea
CID 108914322
1-(4-butan-2-ylphenyl)-3-(2-fluorophenyl)urea
CID 17398492
2-fluoro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzoic acid
CID 114177524

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(2-fluorophenyl)carbamoylamino]phenyl]benzoic acid?
The IUPAC name of 2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(2-fluorophenyl)carbamoylamino]phenyl]benzoic acid (CID 121469072) is 2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(2-fluorophenyl)carbamoylamino]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(2-fluorophenyl)carbamoylamino]phenyl]benzoic acid?
The canonical SMILES for 2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(2-fluorophenyl)carbamoylamino]phenyl]benzoic acid is CCC(Nc1ccc(-c2ccccc2C(=O)O)cc1NC(=O)Nc1ccccc1F)C(C)(C)C.
What is the InChIKey of 2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(2-fluorophenyl)carbamoylamino]phenyl]benzoic acid?
The InChIKey is FDXNCTMLNOEFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-5-24(27(2,3)4)29-22-15-14-17(18-10-6-7-11-19(18)25(32)33)16-23(22)31-26(34)30-21-13-9-8-12-20(21)28/h6-16,24,29H,5H2,1-4H3,(H,32,33)(H2,30,31,34).
What are the key properties of 2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(2-fluorophenyl)carbamoylamino]phenyl]benzoic acid?
2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(2-fluorophenyl)carbamoylamino]phenyl]benzoic acid has a molecular weight of 463.55 g/mol, XLogP of 7.07, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(2-fluorophenyl)carbamoylamino]phenyl]benzoic acid is sourced from PubChem (CID 121469072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).