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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Related Compounds

4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline
CID 164559846
(3R)-1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-3-methoxypyrrolidine
CID 172647841
4-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 81118061
5-chloro-6-[(3-methoxypyrrolidin-1-yl)methyl]pyridin-2-amine
CID 103538581
[(2R)-4-(6-amino-4-methyl-3-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]-[4-methoxy-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone
CID 139424737
(3R)-1-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-3-methoxypyrrolidine
CID 172647888
5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-amine
CID 119003597
4-[(3-methoxypyrrolidin-1-yl)methyl]-2-(trifluoromethyl)phenol
CID 103542210
[5-fluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]boronic acid
CID 103537516
3-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 103533736
1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647740
1-[(5-bromo-2-methylphenyl)methyl]-3-methoxypyrrolidine
CID 172647857

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).