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

C24H28F4N2O2 — CID 11626604

IUPAC(1R,3S)-1-(aminomethyl)-3-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(Cc3ccc(C(F)(F)F)c(F)c3)CC1)O[C@H]2CN
InChIInChI=1S/C24H28F4N2O2/c1-14-2-4-17-18(23(14)31)11-21(32-22(17)12-29)16-6-8-30(9-7-16)13-15-3-5-19(20(25)10-15)24(26,27)28/h2-5,10,16,21-22,31H,6-9,11-13,29H2,1H3/t21-,22-/m0/s1
InChIKeyVWVPNFZCMDQFLI-VXKWHMMOSA-N
MW452.49 g/mol
LogP4.71
Rot. Bonds4

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

(1R,3S)-1-(aminomethyl)-3-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 11626604) has the molecular formula C24H28F4N2O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-3-[1-[[3-fluoro-4-(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-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
PubChem CID11626604
Molecular FormulaC24H28F4N2O2
Molecular Weight452.49 g/mol
Exact Mass452.21
IUPAC Name(1R,3S)-1-(aminomethyl)-3-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(Cc3ccc(C(F)(F)F)c(F)c3)CC1)O[C@H]2CN
InChIInChI=1S/C24H28F4N2O2/c1-14-2-4-17-18(23(14)31)11-21(32-22(17)12-29)16-6-8-30(9-7-16)13-15-3-5-19(20(25)10-15)24(26,27)28/h2-5,10,16,21-22,31H,6-9,11-13,29H2,1H3/t21-,22-/m0/s1
InChIKeyVWVPNFZCMDQFLI-VXKWHMMOSA-N
XLogP4.71
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.71
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-fluoro-4-(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-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol (CID 11626604) is (1R,3S)-1-(aminomethyl)-3-[1-[[3-fluoro-4-(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-fluoro-4-(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-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol is Cc1ccc2c(c1O)C[C@@H](C1CCN(Cc3ccc(C(F)(F)F)c(F)c3)CC1)O[C@H]2CN.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-3-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The InChIKey is VWVPNFZCMDQFLI-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H28F4N2O2/c1-14-2-4-17-18(23(14)31)11-21(32-22(17)12-29)16-6-8-30(9-7-16)13-15-3-5-19(20(25)10-15)24(26,27)28/h2-5,10,16,21-22,31H,6-9,11-13,29H2,1H3/t21-,22-/m0/s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-3-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
(1R,3S)-1-(aminomethyl)-3-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 452.49 g/mol, XLogP of 4.71, 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-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 11626604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).