2-[1-[2-(3,4-difluorophenyl)acetyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid

C28H31F2N3O3 — CID 58617626

IUPAC2-[1-[2-(3,4-difluorophenyl)acetyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)Cc2ccc(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C28H31F2N3O3/c29-23-6-5-18(15-24(23)30)16-26(34)32-11-9-20(10-12-32)27(28(35)36)33-13-7-19(8-14-33)22-17-31-25-4-2-1-3-21(22)25/h1-6,15,17,19-20,27,31H,7-14,16H2,(H,35,36)
InChIKeyVLDLVXASYPHQHM-UHFFFAOYSA-N
MW495.57 g/mol
LogP4.56
Rot. Bonds6

About 2-[1-[2-(3,4-difluorophenyl)acetyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid

2-[1-[2-(3,4-difluorophenyl)acetyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid (PubChem CID 58617626) has the molecular formula C28H31F2N3O3 and a molecular weight of 495.57 g/mol. Its IUPAC name is 2-[1-[2-(3,4-difluorophenyl)acetyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3,4-difluorophenyl)acetyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
PubChem CID58617626
Molecular FormulaC28H31F2N3O3
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name2-[1-[2-(3,4-difluorophenyl)acetyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)Cc2ccc(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C28H31F2N3O3/c29-23-6-5-18(15-24(23)30)16-26(34)32-11-9-20(10-12-32)27(28(35)36)33-13-7-19(8-14-33)22-17-31-25-4-2-1-3-21(22)25/h1-6,15,17,19-20,27,31H,7-14,16H2,(H,35,36)
InChIKeyVLDLVXASYPHQHM-UHFFFAOYSA-N
XLogP4.56
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethanone
CID 84559815
2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[N'-(3,4,5-trifluorobenzoyl)carbamimidoyl]piperidin-4-yl]acetic acid
CID 11678289
1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 155248386
2-[1-[(2,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 58617664
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-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 11656398
2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 58617703
1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113087492
2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 11577470
1-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113087714
1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113087637
2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[1-[(3,5-dichlorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 157146458

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,4-difluorophenyl)acetyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
The IUPAC name of 2-[1-[2-(3,4-difluorophenyl)acetyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid (CID 58617626) is 2-[1-[2-(3,4-difluorophenyl)acetyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3,4-difluorophenyl)acetyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(3,4-difluorophenyl)acetyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid is O=C(O)C(C1CCN(C(=O)Cc2ccc(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 2-[1-[2-(3,4-difluorophenyl)acetyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
The InChIKey is VLDLVXASYPHQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O3/c29-23-6-5-18(15-24(23)30)16-26(34)32-11-9-20(10-12-32)27(28(35)36)33-13-7-19(8-14-33)22-17-31-25-4-2-1-3-21(22)25/h1-6,15,17,19-20,27,31H,7-14,16H2,(H,35,36).
What are the key properties of 2-[1-[2-(3,4-difluorophenyl)acetyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
2-[1-[2-(3,4-difluorophenyl)acetyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid has a molecular weight of 495.57 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,4-difluorophenyl)acetyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 58617626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).