(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-N-(3,3-dimethylbutyl)-5-methylpiperidin-3-amine

C22H31F2N3 — CID 152656400

IUPAC(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-N-(3,3-dimethylbutyl)-5-methylpiperidin-3-amine
SMILESC[C@H]1C[C@@H](NCCC(C)(C)C)CN(c2ccc(C(F)F)c3ncccc23)C1
InChIInChI=1S/C22H31F2N3/c1-15-12-16(25-11-9-22(2,3)4)14-27(13-15)19-8-7-18(21(23)24)20-17(19)6-5-10-26-20/h5-8,10,15-16,21,25H,9,11-14H2,1-4H3/t15-,16+/m0/s1
InChIKeyZIPRICRCYNXENI-JKSUJKDBSA-N
MW375.51 g/mol
LogP5.41
Rot. Bonds5

About (3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-N-(3,3-dimethylbutyl)-5-methylpiperidin-3-amine

(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-N-(3,3-dimethylbutyl)-5-methylpiperidin-3-amine (PubChem CID 152656400) has the molecular formula C22H31F2N3 and a molecular weight of 375.51 g/mol. Its IUPAC name is (3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-N-(3,3-dimethylbutyl)-5-methylpiperidin-3-amine.

Molecular Properties

Compound Name(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-N-(3,3-dimethylbutyl)-5-methylpiperidin-3-amine
PubChem CID152656400
Molecular FormulaC22H31F2N3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-N-(3,3-dimethylbutyl)-5-methylpiperidin-3-amine
SMILESC[C@H]1C[C@@H](NCCC(C)(C)C)CN(c2ccc(C(F)F)c3ncccc23)C1
InChIInChI=1S/C22H31F2N3/c1-15-12-16(25-11-9-22(2,3)4)14-27(13-15)19-8-7-18(21(23)24)20-17(19)6-5-10-26-20/h5-8,10,15-16,21,25H,9,11-14H2,1-4H3/t15-,16+/m0/s1
InChIKeyZIPRICRCYNXENI-JKSUJKDBSA-N
XLogP5.41
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-N-(3,3-dimethylbutyl)-5-methylpiperidin-3-amine with MolForge

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Related Compounds

2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]acetamide
CID 129240938
N-[1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]formamide;1-propan-2-ylazetidin-3-ol
CID 145336503
N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-difluorocyclobutane-1-carboxamide;molecular hydrogen
CID 145336526
3-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]propanamide
CID 156755881
5-[(3R,5S)-3-(2-methoxyethylamino)-5-methylpiperidin-1-yl]quinoline-8-carbonitrile
CID 121411625
2-amino-N-[(3R,5S)-1-[8-[amino(hydroxy)methyl]quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
CID 166776913
3,3-dimethyl-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butanamide
CID 166776961
N-[(3R,5S)-1-[8-(difluoromethyl)quinoxalin-5-yl]-5-methylpiperidin-3-yl]propanamide
CID 162572461
N-[(3R,5S)-1-(8-methoxyquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide
CID 129240952
5-[(3S,5R)-3-methyl-5-(methylamino)piperidin-1-yl]quinoline-8-carbonitrile
CID 121411610
2-methoxyethyl 2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate
CID 146229462
2-amino-N-[(3R,5S)-1-(8-ethylquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
CID 163980777

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-N-(3,3-dimethylbutyl)-5-methylpiperidin-3-amine?
The IUPAC name of (3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-N-(3,3-dimethylbutyl)-5-methylpiperidin-3-amine (CID 152656400) is (3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-N-(3,3-dimethylbutyl)-5-methylpiperidin-3-amine.
What is the SMILES notation for (3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-N-(3,3-dimethylbutyl)-5-methylpiperidin-3-amine?
The canonical SMILES for (3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-N-(3,3-dimethylbutyl)-5-methylpiperidin-3-amine is C[C@H]1C[C@@H](NCCC(C)(C)C)CN(c2ccc(C(F)F)c3ncccc23)C1.
What is the InChIKey of (3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-N-(3,3-dimethylbutyl)-5-methylpiperidin-3-amine?
The InChIKey is ZIPRICRCYNXENI-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H31F2N3/c1-15-12-16(25-11-9-22(2,3)4)14-27(13-15)19-8-7-18(21(23)24)20-17(19)6-5-10-26-20/h5-8,10,15-16,21,25H,9,11-14H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of (3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-N-(3,3-dimethylbutyl)-5-methylpiperidin-3-amine?
(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-N-(3,3-dimethylbutyl)-5-methylpiperidin-3-amine has a molecular weight of 375.51 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-N-(3,3-dimethylbutyl)-5-methylpiperidin-3-amine is sourced from PubChem (CID 152656400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).