(3R)-1-tert-butyl-3-[2-[3-[2-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine

C40H60F6N4 — CID 175628417

IUPAC(3R)-1-tert-butyl-3-[2-[3-[2-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine
SMILESCN(C)[C@]1(CCc2cc(CC(C)(C)N3CCC[C@](CCc4cccc(C(F)(F)F)c4)(N(C)C)C3)cc(C(F)(F)F)c2)CCCN(C(C)(C)C)C1
InChIInChI=1S/C40H60F6N4/c1-35(2,3)49-21-11-17-37(28-49,47(6)7)20-16-31-23-32(26-34(25-31)40(44,45)46)27-36(4,5)50-22-12-18-38(29-50,48(8)9)19-15-30-13-10-14-33(24-30)39(41,42)43/h10,13-14,23-26H,11-12,15-22,27-29H2,1-9H3/t37-,38+/m0/s1
InChIKeyHZKCABVTPGFKDI-QPPIDDCLSA-N
MW710.94 g/mol
LogP9.20
Rot. Bonds11

About (3R)-1-tert-butyl-3-[2-[3-[2-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine

(3R)-1-tert-butyl-3-[2-[3-[2-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine (PubChem CID 175628417) has the molecular formula C40H60F6N4 and a molecular weight of 710.94 g/mol. Its IUPAC name is (3R)-1-tert-butyl-3-[2-[3-[2-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine.

Molecular Properties

Compound Name(3R)-1-tert-butyl-3-[2-[3-[2-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine
PubChem CID175628417
Molecular FormulaC40H60F6N4
Molecular Weight710.94 g/mol
Exact Mass710.47
IUPAC Name(3R)-1-tert-butyl-3-[2-[3-[2-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine
SMILESCN(C)[C@]1(CCc2cc(CC(C)(C)N3CCC[C@](CCc4cccc(C(F)(F)F)c4)(N(C)C)C3)cc(C(F)(F)F)c2)CCCN(C(C)(C)C)C1
InChIInChI=1S/C40H60F6N4/c1-35(2,3)49-21-11-17-37(28-49,47(6)7)20-16-31-23-32(26-34(25-31)40(44,45)46)27-36(4,5)50-22-12-18-38(29-50,48(8)9)19-15-30-13-10-14-33(24-30)39(41,42)43/h10,13-14,23-26H,11-12,15-22,27-29H2,1-9H3/t37-,38+/m0/s1
InChIKeyHZKCABVTPGFKDI-QPPIDDCLSA-N
XLogP9.20
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.94
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-tert-butyl-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine
CID 171771109
(3R)-1-tert-butyl-N-methyl-N-[(3S)-oxolan-3-yl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-amine
CID 171771106
(3S)-1-tert-butyl-N,N-dimethyl-3-(2-phenylethyl)piperidin-3-amine
CID 171771140
2-fluoro-4-[(3R)-3-[methyl-(1-methylazetidin-3-yl)amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 167488435
1-[2-[3-(2-fluoropropan-2-yl)phenyl]ethyl]cyclopropan-1-amine
CID 105478195
1-(aminomethyl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
CID 62007283
N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-2-ylbenzenesulfinamide
CID 167488313
3-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine
CID 167488057
dimethoxy-methyl-[2-[3-(trifluoromethyl)phenyl]ethyl]silane
CID 90174085
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 103728549
N-[(2,4-dimethoxyphenyl)methyl]-4-[(3R)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methyl-N-pyrimidin-4-ylbenzenesulfonamide
CID 167488447
2,6-dichloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 167488361

Frequently Asked Questions

What is the IUPAC name of (3R)-1-tert-butyl-3-[2-[3-[2-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine?
The IUPAC name of (3R)-1-tert-butyl-3-[2-[3-[2-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine (CID 175628417) is (3R)-1-tert-butyl-3-[2-[3-[2-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine.
What is the SMILES notation for (3R)-1-tert-butyl-3-[2-[3-[2-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine?
The canonical SMILES for (3R)-1-tert-butyl-3-[2-[3-[2-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine is CN(C)[C@]1(CCc2cc(CC(C)(C)N3CCC[C@](CCc4cccc(C(F)(F)F)c4)(N(C)C)C3)cc(C(F)(F)F)c2)CCCN(C(C)(C)C)C1.
What is the InChIKey of (3R)-1-tert-butyl-3-[2-[3-[2-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine?
The InChIKey is HZKCABVTPGFKDI-QPPIDDCLSA-N. The full InChI is InChI=1S/C40H60F6N4/c1-35(2,3)49-21-11-17-37(28-49,47(6)7)20-16-31-23-32(26-34(25-31)40(44,45)46)27-36(4,5)50-22-12-18-38(29-50,48(8)9)19-15-30-13-10-14-33(24-30)39(41,42)43/h10,13-14,23-26H,11-12,15-22,27-29H2,1-9H3/t37-,38+/m0/s1.
What are the key properties of (3R)-1-tert-butyl-3-[2-[3-[2-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine?
(3R)-1-tert-butyl-3-[2-[3-[2-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine has a molecular weight of 710.94 g/mol, XLogP of 9.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-tert-butyl-3-[2-[3-[2-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine is sourced from PubChem (CID 175628417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).