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

C24H29F3N2O2 — CID 58870082

IUPAC(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(Cc3cccc(C(F)(F)F)c3)CC1)O[C@H]2CN
InChIInChI=1S/C24H29F3N2O2/c1-15-5-6-19-20(23(15)30)12-21(31-22(19)13-28)17-7-9-29(10-8-17)14-16-3-2-4-18(11-16)24(25,26)27/h2-6,11,17,21-22,30H,7-10,12-14,28H2,1H3/t21-,22-/m0/s1
InChIKeyBVIGEHJQWMSXJX-VXKWHMMOSA-N
MW434.50 g/mol
LogP4.57
Rot. Bonds4

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

(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 58870082) has the molecular formula C24H29F3N2O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
PubChem CID58870082
Molecular FormulaC24H29F3N2O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Name(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(Cc3cccc(C(F)(F)F)c3)CC1)O[C@H]2CN
InChIInChI=1S/C24H29F3N2O2/c1-15-5-6-19-20(23(15)30)12-21(31-22(19)13-28)17-7-9-29(10-8-17)14-16-3-2-4-18(11-16)24(25,26)27/h2-6,11,17,21-22,30H,7-10,12-14,28H2,1H3/t21-,22-/m0/s1
InChIKeyBVIGEHJQWMSXJX-VXKWHMMOSA-N
XLogP4.57
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.57
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)-6-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The IUPAC name of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol (CID 58870082) is (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol is Cc1ccc2c(c1O)C[C@@H](C1CCN(Cc3cccc(C(F)(F)F)c3)CC1)O[C@H]2CN.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The InChIKey is BVIGEHJQWMSXJX-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H29F3N2O2/c1-15-5-6-19-20(23(15)30)12-21(31-22(19)13-28)17-7-9-29(10-8-17)14-16-3-2-4-18(11-16)24(25,26)27/h2-6,11,17,21-22,30H,7-10,12-14,28H2,1H3/t21-,22-/m0/s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 434.50 g/mol, XLogP of 4.57, 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)-6-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 58870082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).