N-[[5-[(R)-[4-(difluoromethyl)anilino]-phenylmethyl]-6-ethyloxan-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine

C31H45F2N3O — CID 143069895

IUPACN-[[5-[(R)-[4-(difluoromethyl)anilino]-phenylmethyl]-6-ethyloxan-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine
SMILESCCC1OC(CNC2CC(C)(C)NC(C)(C)C2)CCC1[C@@H](Nc1ccc(C(F)F)cc1)c1ccccc1
InChIInChI=1S/C31H45F2N3O/c1-6-27-26(17-16-25(37-27)20-34-24-18-30(2,3)36-31(4,5)19-24)28(21-10-8-7-9-11-21)35-23-14-12-22(13-15-23)29(32)33/h7-15,24-29,34-36H,6,16-20H2,1-5H3/t25?,26?,27?,28-/m0/s1
InChIKeyWYCMUDAVLKFXDZ-OYGGZRDRSA-N
MW513.72 g/mol
LogP7.25
Rot. Bonds9

About N-[[5-[(R)-[4-(difluoromethyl)anilino]-phenylmethyl]-6-ethyloxan-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine

N-[[5-[(R)-[4-(difluoromethyl)anilino]-phenylmethyl]-6-ethyloxan-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine (PubChem CID 143069895) has the molecular formula C31H45F2N3O and a molecular weight of 513.72 g/mol. Its IUPAC name is N-[[5-[(R)-[4-(difluoromethyl)anilino]-phenylmethyl]-6-ethyloxan-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine.

Molecular Properties

Compound NameN-[[5-[(R)-[4-(difluoromethyl)anilino]-phenylmethyl]-6-ethyloxan-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine
PubChem CID143069895
Molecular FormulaC31H45F2N3O
Molecular Weight513.72 g/mol
Exact Mass513.35
IUPAC NameN-[[5-[(R)-[4-(difluoromethyl)anilino]-phenylmethyl]-6-ethyloxan-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine
SMILESCCC1OC(CNC2CC(C)(C)NC(C)(C)C2)CCC1[C@@H](Nc1ccc(C(F)F)cc1)c1ccccc1
InChIInChI=1S/C31H45F2N3O/c1-6-27-26(17-16-25(37-27)20-34-24-18-30(2,3)36-31(4,5)19-24)28(21-10-8-7-9-11-21)35-23-14-12-22(13-15-23)29(32)33/h7-15,24-29,34-36H,6,16-20H2,1-5H3/t25?,26?,27?,28-/m0/s1
InChIKeyWYCMUDAVLKFXDZ-OYGGZRDRSA-N
XLogP7.25
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.72
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-4-[[2-(4-phenyl-2-propan-2-yloxan-4-yl)ethylamino]methyl]aniline
CID 2946332
((2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methanamine
CID 45789422
1-((2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)-N-methylmethanamine
CID 46881627
4-[(2S)-morpholin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 68325533
N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-4-(4-fluorophenyl)oxan-4-amine
CID 53615920
N-methyl-1-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methanamine
CID 11989342
5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-amine
CID 11989790
N-methyl-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-amine
CID 11989791
7,7-Bis(4-fluorophenyl)-1-(4-methylanilino)-3-piperazin-1-ylheptan-2-ol
CID 21759907
1-[(2R,3S,4S)-4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methylphenyl)urea
CID 46244402
1-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine
CID 57775565
4-methyl-N-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethoxy]cyclohexyl]-3-(trifluoromethyl)aniline
CID 58118053

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(R)-[4-(difluoromethyl)anilino]-phenylmethyl]-6-ethyloxan-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine?
The IUPAC name of N-[[5-[(R)-[4-(difluoromethyl)anilino]-phenylmethyl]-6-ethyloxan-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine (CID 143069895) is N-[[5-[(R)-[4-(difluoromethyl)anilino]-phenylmethyl]-6-ethyloxan-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine.
What is the SMILES notation for N-[[5-[(R)-[4-(difluoromethyl)anilino]-phenylmethyl]-6-ethyloxan-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine?
The canonical SMILES for N-[[5-[(R)-[4-(difluoromethyl)anilino]-phenylmethyl]-6-ethyloxan-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine is CCC1OC(CNC2CC(C)(C)NC(C)(C)C2)CCC1[C@@H](Nc1ccc(C(F)F)cc1)c1ccccc1.
What is the InChIKey of N-[[5-[(R)-[4-(difluoromethyl)anilino]-phenylmethyl]-6-ethyloxan-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine?
The InChIKey is WYCMUDAVLKFXDZ-OYGGZRDRSA-N. The full InChI is InChI=1S/C31H45F2N3O/c1-6-27-26(17-16-25(37-27)20-34-24-18-30(2,3)36-31(4,5)19-24)28(21-10-8-7-9-11-21)35-23-14-12-22(13-15-23)29(32)33/h7-15,24-29,34-36H,6,16-20H2,1-5H3/t25?,26?,27?,28-/m0/s1.
What are the key properties of N-[[5-[(R)-[4-(difluoromethyl)anilino]-phenylmethyl]-6-ethyloxan-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine?
N-[[5-[(R)-[4-(difluoromethyl)anilino]-phenylmethyl]-6-ethyloxan-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine has a molecular weight of 513.72 g/mol, XLogP of 7.25, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(R)-[4-(difluoromethyl)anilino]-phenylmethyl]-6-ethyloxan-2-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine is sourced from PubChem (CID 143069895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).