[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone

C32H42F3N5O4 — CID 71487641

IUPAC[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C3CCOCC3)nc(N3CCc4ccc(C(F)(F)F)cc4C3)c2C)CC1
InChIInChI=1S/C32H42F3N5O4/c1-20-28(31(41)39-12-6-25(7-13-39)36-26-10-16-44-19-27(26)42-2)37-29(22-8-14-43-15-9-22)38-30(20)40-11-5-21-3-4-24(32(33,34)35)17-23(21)18-40/h3-4,17,22,25-27,36H,5-16,18-19H2,1-2H3/t26-,27+/m0/s1
InChIKeyVCQITEMFJOWXGF-RRPNLBNLSA-N
MW617.71 g/mol
LogP4.26
Rot. Bonds6

About [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone

[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone (PubChem CID 71487641) has the molecular formula C32H42F3N5O4 and a molecular weight of 617.71 g/mol. Its IUPAC name is [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
PubChem CID71487641
Molecular FormulaC32H42F3N5O4
Molecular Weight617.71 g/mol
Exact Mass617.32
IUPAC Name[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C3CCOCC3)nc(N3CCc4ccc(C(F)(F)F)cc4C3)c2C)CC1
InChIInChI=1S/C32H42F3N5O4/c1-20-28(31(41)39-12-6-25(7-13-39)36-26-10-16-44-19-27(26)42-2)37-29(22-8-14-43-15-9-22)38-30(20)40-11-5-21-3-4-24(32(33,34)35)17-23(21)18-40/h3-4,17,22,25-27,36H,5-16,18-19H2,1-2H3/t26-,27+/m0/s1
InChIKeyVCQITEMFJOWXGF-RRPNLBNLSA-N
XLogP4.26
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.71
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[7-(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-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?
The IUPAC name of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone (CID 71487641) is [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone.
What is the SMILES notation for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?
The canonical SMILES for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone is CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C3CCOCC3)nc(N3CCc4ccc(C(F)(F)F)cc4C3)c2C)CC1.
What is the InChIKey of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?
The InChIKey is VCQITEMFJOWXGF-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H42F3N5O4/c1-20-28(31(41)39-12-6-25(7-13-39)36-26-10-16-44-19-27(26)42-2)37-29(22-8-14-43-15-9-22)38-30(20)40-11-5-21-3-4-24(32(33,34)35)17-23(21)18-40/h3-4,17,22,25-27,36H,5-16,18-19H2,1-2H3/t26-,27+/m0/s1.
What are the key properties of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone has a molecular weight of 617.71 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 71487641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).