2-[3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetic acid

C22H30F3N3O2 — CID 118292440

IUPAC2-[3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1(N2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)CN(CCC(F)(F)F)C1
InChIInChI=1S/C22H30F3N3O2/c23-22(24,25)8-11-27-14-21(15-27,13-20(29)30)28-9-6-17(7-10-28)26-19-12-18(19)16-4-2-1-3-5-16/h1-5,17-19,26H,6-15H2,(H,29,30)/t18-,19+/m0/s1
InChIKeyWQPGXBJNMQFZEF-RBUKOAKNSA-N
MW425.50 g/mol
LogP3.08
Rot. Bonds8

About 2-[3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetic acid

2-[3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetic acid (PubChem CID 118292440) has the molecular formula C22H30F3N3O2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 2-[3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetic acid
PubChem CID118292440
Molecular FormulaC22H30F3N3O2
Molecular Weight425.50 g/mol
Exact Mass425.23
IUPAC Name2-[3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1(N2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)CN(CCC(F)(F)F)C1
InChIInChI=1S/C22H30F3N3O2/c23-22(24,25)8-11-27-14-21(15-27,13-20(29)30)28-9-6-17(7-10-28)26-19-12-18(19)16-4-2-1-3-5-16/h1-5,17-19,26H,6-15H2,(H,29,30)/t18-,19+/m0/s1
InChIKeyWQPGXBJNMQFZEF-RBUKOAKNSA-N
XLogP3.08
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetic acid (CID 118292440) is 2-[3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetic acid is O=C(O)CC1(N2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)CN(CCC(F)(F)F)C1.
What is the InChIKey of 2-[3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetic acid?
The InChIKey is WQPGXBJNMQFZEF-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H30F3N3O2/c23-22(24,25)8-11-27-14-21(15-27,13-20(29)30)28-9-6-17(7-10-28)26-19-12-18(19)16-4-2-1-3-5-16/h1-5,17-19,26H,6-15H2,(H,29,30)/t18-,19+/m0/s1.
What are the key properties of 2-[3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetic acid?
2-[3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetic acid has a molecular weight of 425.50 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 118292440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).