2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[N'-(3,4,5-trifluorobenzoyl)carbamimidoyl]piperidin-4-yl]acetic acid

C28H30F3N5O3 — CID 11678289

IUPAC2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[N'-(3,4,5-trifluorobenzoyl)carbamimidoyl]piperidin-4-yl]acetic acid
SMILESN/C(=N\C(=O)c1cc(F)c(F)c(F)c1)N1CCC(C(C(=O)O)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C28H30F3N5O3/c29-21-13-18(14-22(30)24(21)31)26(37)34-28(32)36-11-7-17(8-12-36)25(27(38)39)35-9-5-16(6-10-35)20-15-33-23-4-2-1-3-19(20)23/h1-4,13-17,25,33H,5-12H2,(H,38,39)(H2,32,34,37)
InChIKeyWKRSRUOBKZAVMX-UHFFFAOYSA-N
MW541.57 g/mol
LogP4.08
Rot. Bonds5

About 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[N'-(3,4,5-trifluorobenzoyl)carbamimidoyl]piperidin-4-yl]acetic acid

2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[N'-(3,4,5-trifluorobenzoyl)carbamimidoyl]piperidin-4-yl]acetic acid (PubChem CID 11678289) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[N'-(3,4,5-trifluorobenzoyl)carbamimidoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[N'-(3,4,5-trifluorobenzoyl)carbamimidoyl]piperidin-4-yl]acetic acid
PubChem CID11678289
Molecular FormulaC28H30F3N5O3
Molecular Weight541.57 g/mol
Exact Mass541.23
IUPAC Name2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[N'-(3,4,5-trifluorobenzoyl)carbamimidoyl]piperidin-4-yl]acetic acid
SMILESN/C(=N\C(=O)c1cc(F)c(F)c(F)c1)N1CCC(C(C(=O)O)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C28H30F3N5O3/c29-21-13-18(14-22(30)24(21)31)26(37)34-28(32)36-11-7-17(8-12-36)25(27(38)39)35-9-5-16(6-10-35)20-15-33-23-4-2-1-3-19(20)23/h1-4,13-17,25,33H,5-12H2,(H,38,39)(H2,32,34,37)
InChIKeyWKRSRUOBKZAVMX-UHFFFAOYSA-N
XLogP4.08
TPSA115.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.57
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-[N'-(3,5-difluorobenzoyl)carbamimidoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 58617628
2-[1-[2-(3,4-difluorophenyl)acetyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 58617626
2-[1-[(2,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 58617664
2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 58617703
3-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 69407582
2-[1-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 11656398
2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 11512375
2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 23655675
2-bromo-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;methyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethanimidate;3-piperidin-4-yl-1H-indole
CID 158794716
1-[4-(1H-indol-3-yl)piperidin-1-yl]-2,2-diphenylethanone
CID 5152696
2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 23656431
N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]formamide
CID 154193945

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[N'-(3,4,5-trifluorobenzoyl)carbamimidoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[N'-(3,4,5-trifluorobenzoyl)carbamimidoyl]piperidin-4-yl]acetic acid (CID 11678289) is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[N'-(3,4,5-trifluorobenzoyl)carbamimidoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[N'-(3,4,5-trifluorobenzoyl)carbamimidoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[N'-(3,4,5-trifluorobenzoyl)carbamimidoyl]piperidin-4-yl]acetic acid is N/C(=N\C(=O)c1cc(F)c(F)c(F)c1)N1CCC(C(C(=O)O)N2CCC(c3c[nH]c4ccccc34)CC2)CC1.
What is the InChIKey of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[N'-(3,4,5-trifluorobenzoyl)carbamimidoyl]piperidin-4-yl]acetic acid?
The InChIKey is WKRSRUOBKZAVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c29-21-13-18(14-22(30)24(21)31)26(37)34-28(32)36-11-7-17(8-12-36)25(27(38)39)35-9-5-16(6-10-35)20-15-33-23-4-2-1-3-19(20)23/h1-4,13-17,25,33H,5-12H2,(H,38,39)(H2,32,34,37).
What are the key properties of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[N'-(3,4,5-trifluorobenzoyl)carbamimidoyl]piperidin-4-yl]acetic acid?
2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[N'-(3,4,5-trifluorobenzoyl)carbamimidoyl]piperidin-4-yl]acetic acid has a molecular weight of 541.57 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[N'-(3,4,5-trifluorobenzoyl)carbamimidoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 11678289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).