cis-(1R,2S)-4-[[(4-fluorophenyl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol

C20H25FN2O3 — CID 75367896

IUPACcis-(1R,2S)-4-[[(4-fluorophenyl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol
SMILESCc1cccc(OCC2(CNCc3ccc(F)cc3)C[C@@H](O)[C@@H](O)C2)n1
InChIInChI=1S/C20H25FN2O3/c1-14-3-2-4-19(23-14)26-13-20(9-17(24)18(25)10-20)12-22-11-15-5-7-16(21)8-6-15/h2-8,17-18,22,24-25H,9-13H2,1H3/t17-,18+,20?
InChIKeyQATHUZXZDXKAMM-UFRUDQCGSA-N
MW360.43 g/mol
LogP2.20
Rot. Bonds7

About cis-(1R,2S)-4-[[(4-fluorophenyl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol

cis-(1R,2S)-4-[[(4-fluorophenyl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol (PubChem CID 75367896) has the molecular formula C20H25FN2O3 and a molecular weight of 360.43 g/mol. Its IUPAC name is cis-(1R,2S)-4-[[(4-fluorophenyl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Namecis-(1R,2S)-4-[[(4-fluorophenyl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol
PubChem CID75367896
Molecular FormulaC20H25FN2O3
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Namecis-(1R,2S)-4-[[(4-fluorophenyl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol
SMILESCc1cccc(OCC2(CNCc3ccc(F)cc3)C[C@@H](O)[C@@H](O)C2)n1
InChIInChI=1S/C20H25FN2O3/c1-14-3-2-4-19(23-14)26-13-20(9-17(24)18(25)10-20)12-22-11-15-5-7-16(21)8-6-15/h2-8,17-18,22,24-25H,9-13H2,1H3/t17-,18+,20?
InChIKeyQATHUZXZDXKAMM-UFRUDQCGSA-N
XLogP2.20
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-4-[[(4-fluorophenyl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol?
The IUPAC name of cis-(1R,2S)-4-[[(4-fluorophenyl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol (CID 75367896) is cis-(1R,2S)-4-[[(4-fluorophenyl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol.
What is the SMILES notation for cis-(1R,2S)-4-[[(4-fluorophenyl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol?
The canonical SMILES for cis-(1R,2S)-4-[[(4-fluorophenyl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol is Cc1cccc(OCC2(CNCc3ccc(F)cc3)C[C@@H](O)[C@@H](O)C2)n1.
What is the InChIKey of cis-(1R,2S)-4-[[(4-fluorophenyl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol?
The InChIKey is QATHUZXZDXKAMM-UFRUDQCGSA-N. The full InChI is InChI=1S/C20H25FN2O3/c1-14-3-2-4-19(23-14)26-13-20(9-17(24)18(25)10-20)12-22-11-15-5-7-16(21)8-6-15/h2-8,17-18,22,24-25H,9-13H2,1H3/t17-,18+,20?.
What are the key properties of cis-(1R,2S)-4-[[(4-fluorophenyl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol?
cis-(1R,2S)-4-[[(4-fluorophenyl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol has a molecular weight of 360.43 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-4-[[(4-fluorophenyl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol is sourced from PubChem (CID 75367896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).