[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone

C31H39F4N5O3 — CID 71607796

IUPAC[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
SMILESCc1c(C(=O)N2CCC(N[C@H]3CCOC[C@H]3F)CC2)nc(C2CCOCC2)nc1N1CCc2cc(C(F)(F)F)ccc2C1
InChIInChI=1S/C31H39F4N5O3/c1-19-27(30(41)39-11-5-24(6-12-39)36-26-9-15-43-18-25(26)32)37-28(20-7-13-42-14-8-20)38-29(19)40-10-4-21-16-23(31(33,34)35)3-2-22(21)17-40/h2-3,16,20,24-26,36H,4-15,17-18H2,1H3/t25-,26+/m1/s1
InChIKeyOHTBEUMZEPXDNT-FTJBHMTQSA-N
MW605.68 g/mol
LogP4.58
Rot. Bonds5

About [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone

[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone (PubChem CID 71607796) has the molecular formula C31H39F4N5O3 and a molecular weight of 605.68 g/mol. Its IUPAC name is [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
PubChem CID71607796
Molecular FormulaC31H39F4N5O3
Molecular Weight605.68 g/mol
Exact Mass605.30
IUPAC Name[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
SMILESCc1c(C(=O)N2CCC(N[C@H]3CCOC[C@H]3F)CC2)nc(C2CCOCC2)nc1N1CCc2cc(C(F)(F)F)ccc2C1
InChIInChI=1S/C31H39F4N5O3/c1-19-27(30(41)39-11-5-24(6-12-39)36-26-9-15-43-18-25(26)32)37-28(20-7-13-42-14-8-20)38-29(19)40-10-4-21-16-23(31(33,34)35)3-2-22(21)17-40/h2-3,16,20,24-26,36H,4-15,17-18H2,1H3/t25-,26+/m1/s1
InChIKeyOHTBEUMZEPXDNT-FTJBHMTQSA-N
XLogP4.58
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.68
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?
The IUPAC name of [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone (CID 71607796) is [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone.
What is the SMILES notation for [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?
The canonical SMILES for [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone is Cc1c(C(=O)N2CCC(N[C@H]3CCOC[C@H]3F)CC2)nc(C2CCOCC2)nc1N1CCc2cc(C(F)(F)F)ccc2C1.
What is the InChIKey of [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?
The InChIKey is OHTBEUMZEPXDNT-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H39F4N5O3/c1-19-27(30(41)39-11-5-24(6-12-39)36-26-9-15-43-18-25(26)32)37-28(20-7-13-42-14-8-20)38-29(19)40-10-4-21-16-23(31(33,34)35)3-2-22(21)17-40/h2-3,16,20,24-26,36H,4-15,17-18H2,1H3/t25-,26+/m1/s1.
What are the key properties of [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?
[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone has a molecular weight of 605.68 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 71607796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).