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

C27H34F3N5O4 — CID 54597146

IUPAC[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
SMILESCOc1c(C(=O)N2CCC(N[C@H]3CCOC[C@H]3OC)CC2)ncnc1N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C27H34F3N5O4/c1-37-22-15-39-12-8-21(22)33-20-6-10-34(11-7-20)26(36)23-24(38-2)25(32-16-31-23)35-9-5-17-3-4-19(27(28,29)30)13-18(17)14-35/h3-4,13,16,20-22,33H,5-12,14-15H2,1-2H3/t21-,22+/m0/s1
InChIKeyOFSLNQJZMRQSOW-FCHUYYIVSA-N
MW549.59 g/mol
LogP3.06
Rot. Bonds6

About [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-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-methoxy-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone (PubChem CID 54597146) has the molecular formula C27H34F3N5O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-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-methoxy-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
PubChem CID54597146
Molecular FormulaC27H34F3N5O4
Molecular Weight549.59 g/mol
Exact Mass549.26
IUPAC Name[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
SMILESCOc1c(C(=O)N2CCC(N[C@H]3CCOC[C@H]3OC)CC2)ncnc1N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C27H34F3N5O4/c1-37-22-15-39-12-8-21(22)33-20-6-10-34(11-7-20)26(36)23-24(38-2)25(32-16-31-23)35-9-5-17-3-4-19(27(28,29)30)13-18(17)14-35/h3-4,13,16,20-22,33H,5-12,14-15H2,1-2H3/t21-,22+/m0/s1
InChIKeyOFSLNQJZMRQSOW-FCHUYYIVSA-N
XLogP3.06
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-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-methoxy-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-methoxy-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone (CID 54597146) is [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-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-methoxy-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-methoxy-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone is COc1c(C(=O)N2CCC(N[C@H]3CCOC[C@H]3OC)CC2)ncnc1N1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?
The InChIKey is OFSLNQJZMRQSOW-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H34F3N5O4/c1-37-22-15-39-12-8-21(22)33-20-6-10-34(11-7-20)26(36)23-24(38-2)25(32-16-31-23)35-9-5-17-3-4-19(27(28,29)30)13-18(17)14-35/h3-4,13,16,20-22,33H,5-12,14-15H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-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-methoxy-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone has a molecular weight of 549.59 g/mol, XLogP of 3.06, 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-methoxy-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 54597146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).