3-[5-anilino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]pentanoic acid

C27H37FN2O2 — CID 122588042

IUPAC3-[5-anilino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1cc(Nc2ccccc2)c(N(CC(C)C)C2CCCCC2)cc1F
InChIInChI=1S/C27H37FN2O2/c1-4-20(15-27(31)32)23-16-25(29-21-11-7-5-8-12-21)26(17-24(23)28)30(18-19(2)3)22-13-9-6-10-14-22/h5,7-8,11-12,16-17,19-20,22,29H,4,6,9-10,13-15,18H2,1-3H3,(H,31,32)
InChIKeyGMPRNLZWNRMXJL-UHFFFAOYSA-N
MW440.60 g/mol
LogP7.33
Rot. Bonds10

About 3-[5-anilino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]pentanoic acid

3-[5-anilino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]pentanoic acid (PubChem CID 122588042) has the molecular formula C27H37FN2O2 and a molecular weight of 440.60 g/mol. Its IUPAC name is 3-[5-anilino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]pentanoic acid.

Molecular Properties

Compound Name3-[5-anilino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]pentanoic acid
PubChem CID122588042
Molecular FormulaC27H37FN2O2
Molecular Weight440.60 g/mol
Exact Mass440.28
IUPAC Name3-[5-anilino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1cc(Nc2ccccc2)c(N(CC(C)C)C2CCCCC2)cc1F
InChIInChI=1S/C27H37FN2O2/c1-4-20(15-27(31)32)23-16-25(29-21-11-7-5-8-12-21)26(17-24(23)28)30(18-19(2)3)22-13-9-6-10-14-22/h5,7-8,11-12,16-17,19-20,22,29H,4,6,9-10,13-15,18H2,1-3H3,(H,31,32)
InChIKeyGMPRNLZWNRMXJL-UHFFFAOYSA-N
XLogP7.33
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.60
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid
CID 122587231
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(4-ethoxyanilino)phenyl]pentanoic acid
CID 122586992
3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
CID 122587374
methyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-nitrophenyl]pentanoate
CID 122586241
3-[4-[cyclohexyl(ethyl)amino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586945
(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]phenyl]pentanoic acid
CID 122586600
3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-5-[(4-ethoxyphenyl)carbamoylamino]-2-fluorophenyl]pentanoic acid
CID 122588088
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-ethoxy-2-fluorophenyl)carbamoylamino]-5-fluorophenyl]-4-methoxybutanoic acid
CID 122587505
3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(3,4-difluoroanilino)phenyl]pentanoic acid
CID 130297688
3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid
CID 126722275
(3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 126722306
(3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid
CID 126722190

Frequently Asked Questions

What is the IUPAC name of 3-[5-anilino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]pentanoic acid?
The IUPAC name of 3-[5-anilino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]pentanoic acid (CID 122588042) is 3-[5-anilino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]pentanoic acid.
What is the SMILES notation for 3-[5-anilino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]pentanoic acid?
The canonical SMILES for 3-[5-anilino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]pentanoic acid is CCC(CC(=O)O)c1cc(Nc2ccccc2)c(N(CC(C)C)C2CCCCC2)cc1F.
What is the InChIKey of 3-[5-anilino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]pentanoic acid?
The InChIKey is GMPRNLZWNRMXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN2O2/c1-4-20(15-27(31)32)23-16-25(29-21-11-7-5-8-12-21)26(17-24(23)28)30(18-19(2)3)22-13-9-6-10-14-22/h5,7-8,11-12,16-17,19-20,22,29H,4,6,9-10,13-15,18H2,1-3H3,(H,31,32).
What are the key properties of 3-[5-anilino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]pentanoic acid?
3-[5-anilino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]pentanoic acid has a molecular weight of 440.60 g/mol, XLogP of 7.33, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-anilino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]pentanoic acid is sourced from PubChem (CID 122588042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).