4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]pyridin-2-amine

C18H20F3N3O — CID 139550677

IUPAC4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]pyridin-2-amine
SMILESCO[C@H]1CCN(Cc2cc(N)ncc2-c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H20F3N3O/c1-25-15-6-7-24(11-15)10-13-8-17(22)23-9-16(13)12-2-4-14(5-3-12)18(19,20)21/h2-5,8-9,15H,6-7,10-11H2,1H3,(H2,22,23)/t15-/m0/s1
InChIKeyAFLCOYIFEUSHHD-HNNXBMFYSA-N
MW351.37 g/mol
LogP3.57
Rot. Bonds4

About 4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]pyridin-2-amine

4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]pyridin-2-amine (PubChem CID 139550677) has the molecular formula C18H20F3N3O and a molecular weight of 351.37 g/mol. Its IUPAC name is 4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]pyridin-2-amine
PubChem CID139550677
Molecular FormulaC18H20F3N3O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Name4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]pyridin-2-amine
SMILESCO[C@H]1CCN(Cc2cc(N)ncc2-c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H20F3N3O/c1-25-15-6-7-24(11-15)10-13-8-17(22)23-9-16(13)12-2-4-14(5-3-12)18(19,20)21/h2-5,8-9,15H,6-7,10-11H2,1H3,(H2,22,23)/t15-/m0/s1
InChIKeyAFLCOYIFEUSHHD-HNNXBMFYSA-N
XLogP3.57
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]pyridin-2-amine?
The IUPAC name of 4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]pyridin-2-amine (CID 139550677) is 4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]pyridin-2-amine.
What is the SMILES notation for 4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]pyridin-2-amine?
The canonical SMILES for 4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]pyridin-2-amine is CO[C@H]1CCN(Cc2cc(N)ncc2-c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]pyridin-2-amine?
The InChIKey is AFLCOYIFEUSHHD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20F3N3O/c1-25-15-6-7-24(11-15)10-13-8-17(22)23-9-16(13)12-2-4-14(5-3-12)18(19,20)21/h2-5,8-9,15H,6-7,10-11H2,1H3,(H2,22,23)/t15-/m0/s1.
What are the key properties of 4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]pyridin-2-amine?
4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]pyridin-2-amine has a molecular weight of 351.37 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]pyridin-2-amine is sourced from PubChem (CID 139550677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).