2-[1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidin-4-yl]acetic acid

C28H29F2N3O3 — CID 123746796

IUPAC2-[1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidin-4-yl]acetic acid
SMILESCc1cc(C(CC(c2ccc(N3CCC(CC(=O)O)CC3)cc2)c2ccc(F)cc2F)N=O)ccn1
InChIInChI=1S/C28H29F2N3O3/c1-18-14-21(8-11-31-18)27(32-36)17-25(24-7-4-22(29)16-26(24)30)20-2-5-23(6-3-20)33-12-9-19(10-13-33)15-28(34)35/h2-8,11,14,16,19,25,27H,9-10,12-13,15,17H2,1H3,(H,34,35)
InChIKeyMGVJNWOTHMNMBQ-UHFFFAOYSA-N
MW493.55 g/mol
LogP6.39
Rot. Bonds9

About 2-[1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidin-4-yl]acetic acid

2-[1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidin-4-yl]acetic acid (PubChem CID 123746796) has the molecular formula C28H29F2N3O3 and a molecular weight of 493.55 g/mol. Its IUPAC name is 2-[1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidin-4-yl]acetic acid
PubChem CID123746796
Molecular FormulaC28H29F2N3O3
Molecular Weight493.55 g/mol
Exact Mass493.22
IUPAC Name2-[1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidin-4-yl]acetic acid
SMILESCc1cc(C(CC(c2ccc(N3CCC(CC(=O)O)CC3)cc2)c2ccc(F)cc2F)N=O)ccn1
InChIInChI=1S/C28H29F2N3O3/c1-18-14-21(8-11-31-18)27(32-36)17-25(24-7-4-22(29)16-26(24)30)20-2-5-23(6-3-20)33-12-9-19(10-13-33)15-28(34)35/h2-8,11,14,16,19,25,27H,9-10,12-13,15,17H2,1H3,(H,34,35)
InChIKeyMGVJNWOTHMNMBQ-UHFFFAOYSA-N
XLogP6.39
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidin-4-yl]acetic acid (CID 123746796) is 2-[1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidin-4-yl]acetic acid is Cc1cc(C(CC(c2ccc(N3CCC(CC(=O)O)CC3)cc2)c2ccc(F)cc2F)N=O)ccn1.
What is the InChIKey of 2-[1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidin-4-yl]acetic acid?
The InChIKey is MGVJNWOTHMNMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3O3/c1-18-14-21(8-11-31-18)27(32-36)17-25(24-7-4-22(29)16-26(24)30)20-2-5-23(6-3-20)33-12-9-19(10-13-33)15-28(34)35/h2-8,11,14,16,19,25,27H,9-10,12-13,15,17H2,1H3,(H,34,35).
What are the key properties of 2-[1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidin-4-yl]acetic acid?
2-[1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidin-4-yl]acetic acid has a molecular weight of 493.55 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 123746796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).