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

C27H30F2N4O3 — CID 11605677

IUPAC2-[1-[(3,4-difluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)Nc2ccc(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C27H30F2N4O3/c28-22-6-5-19(15-23(22)29)31-27(36)33-13-9-18(10-14-33)25(26(34)35)32-11-7-17(8-12-32)21-16-30-24-4-2-1-3-20(21)24/h1-6,15-18,25,30H,7-14H2,(H,31,36)(H,34,35)
InChIKeyNYBVVFDDHCBQCV-UHFFFAOYSA-N
MW496.56 g/mol
LogP5.02
Rot. Bonds5

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

2-[1-[(3,4-difluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid (PubChem CID 11605677) has the molecular formula C27H30F2N4O3 and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-[1-[(3,4-difluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3,4-difluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
PubChem CID11605677
Molecular FormulaC27H30F2N4O3
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Name2-[1-[(3,4-difluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)Nc2ccc(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C27H30F2N4O3/c28-22-6-5-19(15-23(22)29)31-27(36)33-13-9-18(10-14-33)25(26(34)35)32-11-7-17(8-12-32)21-16-30-24-4-2-1-3-20(21)24/h1-6,15-18,25,30H,7-14H2,(H,31,36)(H,34,35)
InChIKeyNYBVVFDDHCBQCV-UHFFFAOYSA-N
XLogP5.02
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-difluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
The IUPAC name of 2-[1-[(3,4-difluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid (CID 11605677) is 2-[1-[(3,4-difluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3,4-difluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[1-[(3,4-difluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid is O=C(O)C(C1CCN(C(=O)Nc2ccc(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 2-[1-[(3,4-difluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
The InChIKey is NYBVVFDDHCBQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O3/c28-22-6-5-19(15-23(22)29)31-27(36)33-13-9-18(10-14-33)25(26(34)35)32-11-7-17(8-12-32)21-16-30-24-4-2-1-3-20(21)24/h1-6,15-18,25,30H,7-14H2,(H,31,36)(H,34,35).
What are the key properties of 2-[1-[(3,4-difluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
2-[1-[(3,4-difluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid has a molecular weight of 496.56 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-difluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 11605677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).