2-[1-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid

C28H35FN2O2 — CID 118297854

IUPAC2-[1-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(N2CCC(CN[C@@H]3CC3c3ccccc3)(Cc3ccc(F)cc3)CC2)CCC1
InChIInChI=1S/C28H35FN2O2/c29-23-9-7-21(8-10-23)18-27(20-30-25-17-24(25)22-5-2-1-3-6-22)13-15-31(16-14-27)28(11-4-12-28)19-26(32)33/h1-3,5-10,24-25,30H,4,11-20H2,(H,32,33)/t24?,25-/m1/s1
InChIKeyINRMDSMOHQTQSG-WUBHUQEYSA-N
MW450.60 g/mol
LogP4.99
Rot. Bonds9

About 2-[1-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid

2-[1-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid (PubChem CID 118297854) has the molecular formula C28H35FN2O2 and a molecular weight of 450.60 g/mol. Its IUPAC name is 2-[1-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid
PubChem CID118297854
Molecular FormulaC28H35FN2O2
Molecular Weight450.60 g/mol
Exact Mass450.27
IUPAC Name2-[1-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(N2CCC(CN[C@@H]3CC3c3ccccc3)(Cc3ccc(F)cc3)CC2)CCC1
InChIInChI=1S/C28H35FN2O2/c29-23-9-7-21(8-10-23)18-27(20-30-25-17-24(25)22-5-2-1-3-6-22)13-15-31(16-14-27)28(11-4-12-28)19-26(32)33/h1-3,5-10,24-25,30H,4,11-20H2,(H,32,33)/t24?,25-/m1/s1
InChIKeyINRMDSMOHQTQSG-WUBHUQEYSA-N
XLogP4.99
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid (CID 118297854) is 2-[1-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid is O=C(O)CC1(N2CCC(CN[C@@H]3CC3c3ccccc3)(Cc3ccc(F)cc3)CC2)CCC1.
What is the InChIKey of 2-[1-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid?
The InChIKey is INRMDSMOHQTQSG-WUBHUQEYSA-N. The full InChI is InChI=1S/C28H35FN2O2/c29-23-9-7-21(8-10-23)18-27(20-30-25-17-24(25)22-5-2-1-3-6-22)13-15-31(16-14-27)28(11-4-12-28)19-26(32)33/h1-3,5-10,24-25,30H,4,11-20H2,(H,32,33)/t24?,25-/m1/s1.
What are the key properties of 2-[1-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid?
2-[1-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid has a molecular weight of 450.60 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]cyclobutyl]acetic acid is sourced from PubChem (CID 118297854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).