3-[4-[bis(2-methylpropyl)amino]-3-(4-ethylanilino)-5-fluorophenyl]pentanoic acid

C27H39FN2O2 — CID 122586426

IUPAC3-[4-[bis(2-methylpropyl)amino]-3-(4-ethylanilino)-5-fluorophenyl]pentanoic acid
SMILESCCc1ccc(Nc2cc(C(CC)CC(=O)O)cc(F)c2N(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C27H39FN2O2/c1-7-20-9-11-23(12-10-20)29-25-14-22(21(8-2)15-26(31)32)13-24(28)27(25)30(16-18(3)4)17-19(5)6/h9-14,18-19,21,29H,7-8,15-17H2,1-6H3,(H,31,32)
InChIKeyQRUGOINPNHOSPL-UHFFFAOYSA-N
MW442.62 g/mol
LogP7.22
Rot. Bonds12

About 3-[4-[bis(2-methylpropyl)amino]-3-(4-ethylanilino)-5-fluorophenyl]pentanoic acid

3-[4-[bis(2-methylpropyl)amino]-3-(4-ethylanilino)-5-fluorophenyl]pentanoic acid (PubChem CID 122586426) has the molecular formula C27H39FN2O2 and a molecular weight of 442.62 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-3-(4-ethylanilino)-5-fluorophenyl]pentanoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-methylpropyl)amino]-3-(4-ethylanilino)-5-fluorophenyl]pentanoic acid
PubChem CID122586426
Molecular FormulaC27H39FN2O2
Molecular Weight442.62 g/mol
Exact Mass442.30
IUPAC Name3-[4-[bis(2-methylpropyl)amino]-3-(4-ethylanilino)-5-fluorophenyl]pentanoic acid
SMILESCCc1ccc(Nc2cc(C(CC)CC(=O)O)cc(F)c2N(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C27H39FN2O2/c1-7-20-9-11-23(12-10-20)29-25-14-22(21(8-2)15-26(31)32)13-24(28)27(25)30(16-18(3)4)17-19(5)6/h9-14,18-19,21,29H,7-8,15-17H2,1-6H3,(H,31,32)
InChIKeyQRUGOINPNHOSPL-UHFFFAOYSA-N
XLogP7.22
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Dfpta
CID 118898844
3-[4-(Benzylamino)phenyl]propanoic acid
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Ido-IN-4
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CID 24825496
3-(4-{[(3-Fluorophenyl)methyl]amino}phenyl)propanoic acid
CID 24825497
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CID 50985951
3-[4-[[3-(Trifluoromethyl)phenyl]methylamino]phenyl]propanoic acid
CID 54586984
3-[2-Fluoro-4-[[3-(2-methylphenyl)phenyl]methylamino]phenyl]propanoic acid
CID 60195038
3-[4-[[3-(2-Ethylphenyl)phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 60195039
3-[4-[[3-(2,6-Dimethylphenyl)phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 60195040
6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-phenylhexanoic acid
CID 162648082
(1S,2R)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 90460360

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-(4-ethylanilino)-5-fluorophenyl]pentanoic acid?
The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-(4-ethylanilino)-5-fluorophenyl]pentanoic acid (CID 122586426) is 3-[4-[bis(2-methylpropyl)amino]-3-(4-ethylanilino)-5-fluorophenyl]pentanoic acid.
What is the SMILES notation for 3-[4-[bis(2-methylpropyl)amino]-3-(4-ethylanilino)-5-fluorophenyl]pentanoic acid?
The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-3-(4-ethylanilino)-5-fluorophenyl]pentanoic acid is CCc1ccc(Nc2cc(C(CC)CC(=O)O)cc(F)c2N(CC(C)C)CC(C)C)cc1.
What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-3-(4-ethylanilino)-5-fluorophenyl]pentanoic acid?
The InChIKey is QRUGOINPNHOSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN2O2/c1-7-20-9-11-23(12-10-20)29-25-14-22(21(8-2)15-26(31)32)13-24(28)27(25)30(16-18(3)4)17-19(5)6/h9-14,18-19,21,29H,7-8,15-17H2,1-6H3,(H,31,32).
What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-3-(4-ethylanilino)-5-fluorophenyl]pentanoic acid?
3-[4-[bis(2-methylpropyl)amino]-3-(4-ethylanilino)-5-fluorophenyl]pentanoic acid has a molecular weight of 442.62 g/mol, XLogP of 7.22, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-methylpropyl)amino]-3-(4-ethylanilino)-5-fluorophenyl]pentanoic acid is sourced from PubChem (CID 122586426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).