(3R)-1-(pyridin-3-ylmethyl)-N-[1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]ethenyl]pyrrolidin-3-amine

C32H33F3N4O2 — CID 143807436

IUPAC(3R)-1-(pyridin-3-ylmethyl)-N-[1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]ethenyl]pyrrolidin-3-amine
SMILESC=C(N[C@@H]1CCN(Cc2cccnc2)C1)c1cc2cc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc2o1
InChIInChI=1S/C32H33F3N4O2/c1-22(37-26-10-14-38(21-26)20-23-3-2-13-36-19-23)31-18-24-17-29(8-9-30(24)41-31)40-28-11-15-39(16-12-28)27-6-4-25(5-7-27)32(33,34)35/h2-9,13,17-19,26,28,37H,1,10-12,14-16,20-21H2/t26-/m1/s1
InChIKeyYFLGVVIUIQLZIV-AREMUKBSSA-N
MW562.64 g/mol
LogP6.73
Rot. Bonds8

About (3R)-1-(pyridin-3-ylmethyl)-N-[1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]ethenyl]pyrrolidin-3-amine

(3R)-1-(pyridin-3-ylmethyl)-N-[1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]ethenyl]pyrrolidin-3-amine (PubChem CID 143807436) has the molecular formula C32H33F3N4O2 and a molecular weight of 562.64 g/mol. Its IUPAC name is (3R)-1-(pyridin-3-ylmethyl)-N-[1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]ethenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-(pyridin-3-ylmethyl)-N-[1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]ethenyl]pyrrolidin-3-amine
PubChem CID143807436
Molecular FormulaC32H33F3N4O2
Molecular Weight562.64 g/mol
Exact Mass562.26
IUPAC Name(3R)-1-(pyridin-3-ylmethyl)-N-[1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]ethenyl]pyrrolidin-3-amine
SMILESC=C(N[C@@H]1CCN(Cc2cccnc2)C1)c1cc2cc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc2o1
InChIInChI=1S/C32H33F3N4O2/c1-22(37-26-10-14-38(21-26)20-23-3-2-13-36-19-23)31-18-24-17-29(8-9-30(24)41-31)40-28-11-15-39(16-12-28)27-6-4-25(5-7-27)32(33,34)35/h2-9,13,17-19,26,28,37H,1,10-12,14-16,20-21H2/t26-/m1/s1
InChIKeyYFLGVVIUIQLZIV-AREMUKBSSA-N
XLogP6.73
TPSA53.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.64
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide
CID 143807330
N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 58456767
N-(1-benzylpiperidin-4-yl)-2-chloro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzamide
CID 24995350
6-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 58456925
N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 126876394
N-(1-benzylpiperidin-4-yl)-5-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide;molecular hydrogen
CID 143807389
N-(3-fluoro-5-morpholin-4-ylphenyl)-1-(pyridin-3-ylmethyl)piperidin-4-amine
CID 75517321
N-cyclohexyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyquinoline-3-carboxamide
CID 66596089
3-[(4-isoquinolin-6-yloxypiperidin-1-yl)methyl]phenol
CID 143380555
5-[1-[(4-carbamoylphenyl)methyl]piperidin-4-yl]oxy-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 66757287
1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea
CID 125175466
N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-sulfonamide
CID 42629577

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(pyridin-3-ylmethyl)-N-[1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]ethenyl]pyrrolidin-3-amine?
The IUPAC name of (3R)-1-(pyridin-3-ylmethyl)-N-[1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]ethenyl]pyrrolidin-3-amine (CID 143807436) is (3R)-1-(pyridin-3-ylmethyl)-N-[1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]ethenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R)-1-(pyridin-3-ylmethyl)-N-[1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]ethenyl]pyrrolidin-3-amine?
The canonical SMILES for (3R)-1-(pyridin-3-ylmethyl)-N-[1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]ethenyl]pyrrolidin-3-amine is C=C(N[C@@H]1CCN(Cc2cccnc2)C1)c1cc2cc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc2o1.
What is the InChIKey of (3R)-1-(pyridin-3-ylmethyl)-N-[1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]ethenyl]pyrrolidin-3-amine?
The InChIKey is YFLGVVIUIQLZIV-AREMUKBSSA-N. The full InChI is InChI=1S/C32H33F3N4O2/c1-22(37-26-10-14-38(21-26)20-23-3-2-13-36-19-23)31-18-24-17-29(8-9-30(24)41-31)40-28-11-15-39(16-12-28)27-6-4-25(5-7-27)32(33,34)35/h2-9,13,17-19,26,28,37H,1,10-12,14-16,20-21H2/t26-/m1/s1.
What are the key properties of (3R)-1-(pyridin-3-ylmethyl)-N-[1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]ethenyl]pyrrolidin-3-amine?
(3R)-1-(pyridin-3-ylmethyl)-N-[1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]ethenyl]pyrrolidin-3-amine has a molecular weight of 562.64 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(pyridin-3-ylmethyl)-N-[1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]ethenyl]pyrrolidin-3-amine is sourced from PubChem (CID 143807436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).