2-[1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid

C57H66F4N8O6 — CID 157068625

IUPAC2-[1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
SMILESCc1ccc(NC(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1C(F)(F)F.Cc1ccc(NC(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1F
InChIInChI=1S/C29H33F3N4O3.C28H33FN4O3/c1-18-6-7-21(16-24(18)29(30,31)32)34-28(39)36-14-10-20(11-15-36)26(27(37)38)35-12-8-19(9-13-35)23-17-33-25-5-3-2-4-22(23)25;1-18-6-7-21(16-24(18)29)31-28(36)33-14-10-20(11-15-33)26(27(34)35)32-12-8-19(9-13-32)23-17-30-25-5-3-2-4-22(23)25/h2-7,16-17,19-20,26,33H,8-15H2,1H3,(H,34,39)(H,37,38);2-7,16-17,19-20,26,30H,8-15H2,1H3,(H,31,36)(H,34,35)
InChIKeyACEABGARQCHYGO-UHFFFAOYSA-N
MW1035.20 g/mol
LogP11.26
Rot. Bonds10

About 2-[1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid

2-[1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid (PubChem CID 157068625) has the molecular formula C57H66F4N8O6 and a molecular weight of 1035.20 g/mol. Its IUPAC name is 2-[1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
PubChem CID157068625
Molecular FormulaC57H66F4N8O6
Molecular Weight1035.20 g/mol
Exact Mass1034.50
IUPAC Name2-[1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
SMILESCc1ccc(NC(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1C(F)(F)F.Cc1ccc(NC(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1F
InChIInChI=1S/C29H33F3N4O3.C28H33FN4O3/c1-18-6-7-21(16-24(18)29(30,31)32)34-28(39)36-14-10-20(11-15-36)26(27(37)38)35-12-8-19(9-13-35)23-17-33-25-5-3-2-4-22(23)25;1-18-6-7-21(16-24(18)29)31-28(36)33-14-10-20(11-15-33)26(27(34)35)32-12-8-19(9-13-32)23-17-30-25-5-3-2-4-22(23)25/h2-7,16-17,19-20,26,33H,8-15H2,1H3,(H,34,39)(H,37,38);2-7,16-17,19-20,26,30H,8-15H2,1H3,(H,31,36)(H,34,35)
InChIKeyACEABGARQCHYGO-UHFFFAOYSA-N
XLogP11.26
TPSA177.34 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.20
LogP ≤ 511.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

2-(1-((4-(trifluoromethyl)phenyl)carbamoyl)piperidin-4-yl)-2-(4-(1H-indol-3-yl)piperidin-1-yl)acetic acid
CID 11635092
2-(4-(1H-indol-3-yl)piperidin-1-yl)-2-(1-(phenylcarbamoyl)piperidin-4-yl)acetic acid
CID 23655877
2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
CID 11519540
2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]acetic acid
CID 11548421
2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]acetic acid
CID 11555718
2-[1-[(3,4-difluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 11605677
2-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 11642843
2-[1-[(4-fluoro-3-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 58617587
2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 58617645
2-[4-(5-acetamido-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 58617690
2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 58617694
2-[1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 58617715

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid (CID 157068625) is 2-[1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid is Cc1ccc(NC(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1C(F)(F)F.Cc1ccc(NC(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1F.
What is the InChIKey of 2-[1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
The InChIKey is ACEABGARQCHYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O3.C28H33FN4O3/c1-18-6-7-21(16-24(18)29(30,31)32)34-28(39)36-14-10-20(11-15-36)26(27(37)38)35-12-8-19(9-13-35)23-17-33-25-5-3-2-4-22(23)25;1-18-6-7-21(16-24(18)29)31-28(36)33-14-10-20(11-15-33)26(27(34)35)32-12-8-19(9-13-32)23-17-30-25-5-3-2-4-22(23)25/h2-7,16-17,19-20,26,33H,8-15H2,1H3,(H,34,39)(H,37,38);2-7,16-17,19-20,26,30H,8-15H2,1H3,(H,31,36)(H,34,35).
What are the key properties of 2-[1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
2-[1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid has a molecular weight of 1035.20 g/mol, XLogP of 11.26, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 157068625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).