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

C32H38F2N2O2 — CID 11519238

IUPAC(1R,3S)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC1)O[C@H]2CN
InChIInChI=1S/C32H38F2N2O2/c1-21-4-13-28-29(32(21)37)19-30(38-31(28)20-35)24-14-17-36(18-15-24)16-2-3-27(22-5-9-25(33)10-6-22)23-7-11-26(34)12-8-23/h4-13,24,27,30-31,37H,2-3,14-20,35H2,1H3/t30-,31-/m0/s1
InChIKeyRLQXGNOFPBUAQC-CONSDPRKSA-N
MW520.66 g/mol
LogP6.24
Rot. Bonds8

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

(1R,3S)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 11519238) has the molecular formula C32H38F2N2O2 and a molecular weight of 520.66 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
PubChem CID11519238
Molecular FormulaC32H38F2N2O2
Molecular Weight520.66 g/mol
Exact Mass520.29
IUPAC Name(1R,3S)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC1)O[C@H]2CN
InChIInChI=1S/C32H38F2N2O2/c1-21-4-13-28-29(32(21)37)19-30(38-31(28)20-35)24-14-17-36(18-15-24)16-2-3-27(22-5-9-25(33)10-6-22)23-7-11-26(34)12-8-23/h4-13,24,27,30-31,37H,2-3,14-20,35H2,1H3/t30-,31-/m0/s1
InChIKeyRLQXGNOFPBUAQC-CONSDPRKSA-N
XLogP6.24
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.66
LogP ≤ 56.24
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-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The IUPAC name of (1R,3S)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol (CID 11519238) is (1R,3S)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol is Cc1ccc2c(c1O)C[C@@H](C1CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC1)O[C@H]2CN.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The InChIKey is RLQXGNOFPBUAQC-CONSDPRKSA-N. The full InChI is InChI=1S/C32H38F2N2O2/c1-21-4-13-28-29(32(21)37)19-30(38-31(28)20-35)24-14-17-36(18-15-24)16-2-3-27(22-5-9-25(33)10-6-22)23-7-11-26(34)12-8-23/h4-13,24,27,30-31,37H,2-3,14-20,35H2,1H3/t30-,31-/m0/s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
(1R,3S)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 520.66 g/mol, XLogP of 6.24, 8 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-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 11519238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).