4-[[[(3S,5R)-5-methyl-1-[8-(trifluoromethyl)-1,7-naphthyridin-5-yl]piperidin-3-yl]amino]methyl]oxan-4-ol

C21H27F3N4O2 — CID 176719422

IUPAC4-[[[(3S,5R)-5-methyl-1-[8-(trifluoromethyl)-1,7-naphthyridin-5-yl]piperidin-3-yl]amino]methyl]oxan-4-ol
SMILESC[C@@H]1C[C@H](NCC2(O)CCOCC2)CN(c2cnc(C(F)(F)F)c3ncccc23)C1
InChIInChI=1S/C21H27F3N4O2/c1-14-9-15(27-13-20(29)4-7-30-8-5-20)12-28(11-14)17-10-26-19(21(22,23)24)18-16(17)3-2-6-25-18/h2-3,6,10,14-15,27,29H,4-5,7-9,11-13H2,1H3/t14-,15+/m1/s1
InChIKeyBXUSYPDQIXJYIW-CABCVRRESA-N
MW424.47 g/mol
LogP2.99
Rot. Bonds4

About 4-[[[(3S,5R)-5-methyl-1-[8-(trifluoromethyl)-1,7-naphthyridin-5-yl]piperidin-3-yl]amino]methyl]oxan-4-ol

4-[[[(3S,5R)-5-methyl-1-[8-(trifluoromethyl)-1,7-naphthyridin-5-yl]piperidin-3-yl]amino]methyl]oxan-4-ol (PubChem CID 176719422) has the molecular formula C21H27F3N4O2 and a molecular weight of 424.47 g/mol. Its IUPAC name is 4-[[[(3S,5R)-5-methyl-1-[8-(trifluoromethyl)-1,7-naphthyridin-5-yl]piperidin-3-yl]amino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[[(3S,5R)-5-methyl-1-[8-(trifluoromethyl)-1,7-naphthyridin-5-yl]piperidin-3-yl]amino]methyl]oxan-4-ol
PubChem CID176719422
Molecular FormulaC21H27F3N4O2
Molecular Weight424.47 g/mol
Exact Mass424.21
IUPAC Name4-[[[(3S,5R)-5-methyl-1-[8-(trifluoromethyl)-1,7-naphthyridin-5-yl]piperidin-3-yl]amino]methyl]oxan-4-ol
SMILESC[C@@H]1C[C@H](NCC2(O)CCOCC2)CN(c2cnc(C(F)(F)F)c3ncccc23)C1
InChIInChI=1S/C21H27F3N4O2/c1-14-9-15(27-13-20(29)4-7-30-8-5-20)12-28(11-14)17-10-26-19(21(22,23)24)18-16(17)3-2-6-25-18/h2-3,6,10,14-15,27,29H,4-5,7-9,11-13H2,1H3/t14-,15+/m1/s1
InChIKeyBXUSYPDQIXJYIW-CABCVRRESA-N
XLogP2.99
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-hydroxycyclopropyl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129241298
3-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]propanamide
CID 156755881
(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-N-(3,3-dimethylbutyl)-5-methylpiperidin-3-amine
CID 152656400
2-methoxyethyl 2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate
CID 146229462
N-[[(2S)-6-methyl-4-[8-(trifluoromethyl)-1,7-naphthyridin-5-yl]morpholin-2-yl]methyl]-1,1-dioxothian-4-amine
CID 153398968
2-(1-aminocyclohexyl)-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 166776942
2-(1-methylazetidin-3-yl)-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 166776978
3-hydroxy-3-methyl-N-[(3R,5S)-5-methyl-1-(8-methyl-1,7-naphthyridin-5-yl)piperidin-3-yl]butanamide
CID 129241169
3-amino-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide
CID 146316950
2-[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]amino]acetamide
CID 121411666
3,3-dimethyl-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butanamide
CID 166776961
2-(1-methylazetidin-3-yl)-N-[(3R,5S)-5-methyl-1-(8-methyl-1,7-naphthyridin-5-yl)piperidin-3-yl]acetamide
CID 129240789

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3S,5R)-5-methyl-1-[8-(trifluoromethyl)-1,7-naphthyridin-5-yl]piperidin-3-yl]amino]methyl]oxan-4-ol?
The IUPAC name of 4-[[[(3S,5R)-5-methyl-1-[8-(trifluoromethyl)-1,7-naphthyridin-5-yl]piperidin-3-yl]amino]methyl]oxan-4-ol (CID 176719422) is 4-[[[(3S,5R)-5-methyl-1-[8-(trifluoromethyl)-1,7-naphthyridin-5-yl]piperidin-3-yl]amino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[[(3S,5R)-5-methyl-1-[8-(trifluoromethyl)-1,7-naphthyridin-5-yl]piperidin-3-yl]amino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[[(3S,5R)-5-methyl-1-[8-(trifluoromethyl)-1,7-naphthyridin-5-yl]piperidin-3-yl]amino]methyl]oxan-4-ol is C[C@@H]1C[C@H](NCC2(O)CCOCC2)CN(c2cnc(C(F)(F)F)c3ncccc23)C1.
What is the InChIKey of 4-[[[(3S,5R)-5-methyl-1-[8-(trifluoromethyl)-1,7-naphthyridin-5-yl]piperidin-3-yl]amino]methyl]oxan-4-ol?
The InChIKey is BXUSYPDQIXJYIW-CABCVRRESA-N. The full InChI is InChI=1S/C21H27F3N4O2/c1-14-9-15(27-13-20(29)4-7-30-8-5-20)12-28(11-14)17-10-26-19(21(22,23)24)18-16(17)3-2-6-25-18/h2-3,6,10,14-15,27,29H,4-5,7-9,11-13H2,1H3/t14-,15+/m1/s1.
What are the key properties of 4-[[[(3S,5R)-5-methyl-1-[8-(trifluoromethyl)-1,7-naphthyridin-5-yl]piperidin-3-yl]amino]methyl]oxan-4-ol?
4-[[[(3S,5R)-5-methyl-1-[8-(trifluoromethyl)-1,7-naphthyridin-5-yl]piperidin-3-yl]amino]methyl]oxan-4-ol has a molecular weight of 424.47 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3S,5R)-5-methyl-1-[8-(trifluoromethyl)-1,7-naphthyridin-5-yl]piperidin-3-yl]amino]methyl]oxan-4-ol is sourced from PubChem (CID 176719422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).