trans-(1S,3S)-3-N-[5-[2-fluoro-6-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopentane-1,3-diamine

C17H17F4N3O — CID 171801036

IUPACtrans-(1S,3S)-3-N-[5-[2-fluoro-6-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopentane-1,3-diamine
SMILESN[C@H]1CC[C@H](Nc2ccc(-c3c(F)cccc3OC(F)(F)F)cn2)C1
InChIInChI=1S/C17H17F4N3O/c18-13-2-1-3-14(25-17(19,20)21)16(13)10-4-7-15(23-9-10)24-12-6-5-11(22)8-12/h1-4,7,9,11-12H,5-6,8,22H2,(H,23,24)/t11-,12-/m0/s1
InChIKeyUGYDSZNLTCKSOJ-RYUDHWBXSA-N
MW355.34 g/mol
LogP4.08
Rot. Bonds4

About trans-(1S,3S)-3-N-[5-[2-fluoro-6-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopentane-1,3-diamine

trans-(1S,3S)-3-N-[5-[2-fluoro-6-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopentane-1,3-diamine (PubChem CID 171801036) has the molecular formula C17H17F4N3O and a molecular weight of 355.34 g/mol. Its IUPAC name is trans-(1S,3S)-3-N-[5-[2-fluoro-6-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopentane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-3-N-[5-[2-fluoro-6-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopentane-1,3-diamine
PubChem CID171801036
Molecular FormulaC17H17F4N3O
Molecular Weight355.34 g/mol
Exact Mass355.13
IUPAC Nametrans-(1S,3S)-3-N-[5-[2-fluoro-6-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopentane-1,3-diamine
SMILESN[C@H]1CC[C@H](Nc2ccc(-c3c(F)cccc3OC(F)(F)F)cn2)C1
InChIInChI=1S/C17H17F4N3O/c18-13-2-1-3-14(25-17(19,20)21)16(13)10-4-7-15(23-9-10)24-12-6-5-11(22)8-12/h1-4,7,9,11-12H,5-6,8,22H2,(H,23,24)/t11-,12-/m0/s1
InChIKeyUGYDSZNLTCKSOJ-RYUDHWBXSA-N
XLogP4.08
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-N-[5-[2-fluoro-6-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopentane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-3-N-[5-[2-fluoro-6-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopentane-1,3-diamine (CID 171801036) is trans-(1S,3S)-3-N-[5-[2-fluoro-6-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopentane-1,3-diamine.
What is the SMILES notation for trans-(1S,3S)-3-N-[5-[2-fluoro-6-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopentane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-3-N-[5-[2-fluoro-6-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopentane-1,3-diamine is N[C@H]1CC[C@H](Nc2ccc(-c3c(F)cccc3OC(F)(F)F)cn2)C1.
What is the InChIKey of trans-(1S,3S)-3-N-[5-[2-fluoro-6-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopentane-1,3-diamine?
The InChIKey is UGYDSZNLTCKSOJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H17F4N3O/c18-13-2-1-3-14(25-17(19,20)21)16(13)10-4-7-15(23-9-10)24-12-6-5-11(22)8-12/h1-4,7,9,11-12H,5-6,8,22H2,(H,23,24)/t11-,12-/m0/s1.
What are the key properties of trans-(1S,3S)-3-N-[5-[2-fluoro-6-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopentane-1,3-diamine?
trans-(1S,3S)-3-N-[5-[2-fluoro-6-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopentane-1,3-diamine has a molecular weight of 355.34 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-N-[5-[2-fluoro-6-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopentane-1,3-diamine is sourced from PubChem (CID 171801036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).