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

C28H33FN4O3 — CID 58617715

IUPAC2-[1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
SMILESCc1ccc(NC(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1F
InChIInChI=1S/C28H33FN4O3/c1-18-6-7-21(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/h2-7,16-17,19-20,26,30H,8-15H2,1H3,(H,31,36)(H,34,35)
InChIKeyZIJDHFMFBMUCFS-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.19
Rot. Bonds5

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

2-[1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid (PubChem CID 58617715) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 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.

Molecular Properties

Compound Name2-[1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
PubChem CID58617715
Molecular FormulaC28H33FN4O3
Molecular Weight492.60 g/mol
Exact Mass492.25
IUPAC Name2-[1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
SMILESCc1ccc(NC(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1F
InChIInChI=1S/C28H33FN4O3/c1-18-6-7-21(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/h2-7,16-17,19-20,26,30H,8-15H2,1H3,(H,31,36)(H,34,35)
InChIKeyZIJDHFMFBMUCFS-UHFFFAOYSA-N
XLogP5.19
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

Phenylalanyltryptophan
CID 134906
N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-tryptophan
CID 16007169
(E)-3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 11540494
N-Oleoyl tryptophan
CID 52922061
N-Carbamyltryptophan
CID 122759
NMe-Phe-Lys-Pro-D-Cha-Trp-D-Arg-CO2H
CID 10328378
(2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid
CID 162624755
(2S)-2-[[(2S)-2-[6-(1-adamantylcarbamoylamino)hexanoylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 16049792
(S)-2-((4S,5S)-2-Benzyl-4-methyl-1,3-dioxo-octahydro-pyrido[1,2-c]pyrimidin-5-ylamino)-3-(1H-indol-3-yl)-propionic acid tert-butyl ester
CID 44396718
(E)-1-[4-[1-[4-(5-amino-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 44448839
2-[[2-(4-fluorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 16327462
N-[2-(acetylamino)-3-(4-fluorophenyl)acryloyl]tryptophan
CID 5350486

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?
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 (CID 58617715) is 2-[1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-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?
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 is 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?
The InChIKey is ZIJDHFMFBMUCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O3/c1-18-6-7-21(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/h2-7,16-17,19-20,26,30H,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-[1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid has a molecular weight of 492.60 g/mol, XLogP of 5.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 58617715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).