(1R,3S)-1-(aminomethyl)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol

C25H28F6N2O2 — CID 11562430

IUPAC(1R,3S)-1-(aminomethyl)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC1)O[C@H]2CN
InChIInChI=1S/C25H28F6N2O2/c1-14-2-3-19-20(23(14)34)11-21(35-22(19)12-32)16-4-6-33(7-5-16)13-15-8-17(24(26,27)28)10-18(9-15)25(29,30)31/h2-3,8-10,16,21-22,34H,4-7,11-13,32H2,1H3/t21-,22-/m0/s1
InChIKeyQJEKQCVLLXLLHO-VXKWHMMOSA-N
MW502.50 g/mol
LogP5.59
Rot. Bonds4

About (1R,3S)-1-(aminomethyl)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol

(1R,3S)-1-(aminomethyl)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 11562430) has the molecular formula C25H28F6N2O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
PubChem CID11562430
Molecular FormulaC25H28F6N2O2
Molecular Weight502.50 g/mol
Exact Mass502.21
IUPAC Name(1R,3S)-1-(aminomethyl)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC1)O[C@H]2CN
InChIInChI=1S/C25H28F6N2O2/c1-14-2-3-19-20(23(14)34)11-21(35-22(19)12-32)16-4-6-33(7-5-16)13-15-8-17(24(26,27)28)10-18(9-15)25(29,30)31/h2-3,8-10,16,21-22,34H,4-7,11-13,32H2,1H3/t21-,22-/m0/s1
InChIKeyQJEKQCVLLXLLHO-VXKWHMMOSA-N
XLogP5.59
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(aminomethyl)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The IUPAC name of (1R,3S)-1-(aminomethyl)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol (CID 11562430) is (1R,3S)-1-(aminomethyl)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol is Cc1ccc2c(c1O)C[C@@H](C1CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC1)O[C@H]2CN.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The InChIKey is QJEKQCVLLXLLHO-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H28F6N2O2/c1-14-2-3-19-20(23(14)34)11-21(35-22(19)12-32)16-4-6-33(7-5-16)13-15-8-17(24(26,27)28)10-18(9-15)25(29,30)31/h2-3,8-10,16,21-22,34H,4-7,11-13,32H2,1H3/t21-,22-/m0/s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
(1R,3S)-1-(aminomethyl)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 502.50 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(aminomethyl)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 11562430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).