[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone

C30H37F6N5O4 — CID 87480870

IUPAC[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
SMILESCO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2cc(NC[C@H]3CCC[C@@H](c4ccc(C(F)(F)F)cc4)O3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C30H37F6N5O4/c1-43-25-17-44-14-11-22(25)38-20-9-12-41(13-10-20)27(42)23-15-26(40-28(39-23)30(34,35)36)37-16-21-3-2-4-24(45-21)18-5-7-19(8-6-18)29(31,32)33/h5-8,15,20-22,24-25,38H,2-4,9-14,16-17H2,1H3,(H,37,39,40)/t21-,22-,24+,25+/m1/s1
InChIKeyVSHHXOCBJKOPGG-SDZTWWDVSA-N
MW645.65 g/mol
LogP5.23
Rot. Bonds8

About [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone

[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone (PubChem CID 87480870) has the molecular formula C30H37F6N5O4 and a molecular weight of 645.65 g/mol. Its IUPAC name is [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
PubChem CID87480870
Molecular FormulaC30H37F6N5O4
Molecular Weight645.65 g/mol
Exact Mass645.27
IUPAC Name[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
SMILESCO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2cc(NC[C@H]3CCC[C@@H](c4ccc(C(F)(F)F)cc4)O3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C30H37F6N5O4/c1-43-25-17-44-14-11-22(25)38-20-9-12-41(13-10-20)27(42)23-15-26(40-28(39-23)30(34,35)36)37-16-21-3-2-4-24(45-21)18-5-7-19(8-6-18)29(31,32)33/h5-8,15,20-22,24-25,38H,2-4,9-14,16-17H2,1H3,(H,37,39,40)/t21-,22-,24+,25+/m1/s1
InChIKeyVSHHXOCBJKOPGG-SDZTWWDVSA-N
XLogP5.23
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.65
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
The IUPAC name of [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone (CID 87480870) is [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone.
What is the SMILES notation for [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
The canonical SMILES for [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone is CO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2cc(NC[C@H]3CCC[C@@H](c4ccc(C(F)(F)F)cc4)O3)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
The InChIKey is VSHHXOCBJKOPGG-SDZTWWDVSA-N. The full InChI is InChI=1S/C30H37F6N5O4/c1-43-25-17-44-14-11-22(25)38-20-9-12-41(13-10-20)27(42)23-15-26(40-28(39-23)30(34,35)36)37-16-21-3-2-4-24(45-21)18-5-7-19(8-6-18)29(31,32)33/h5-8,15,20-22,24-25,38H,2-4,9-14,16-17H2,1H3,(H,37,39,40)/t21-,22-,24+,25+/m1/s1.
What are the key properties of [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone has a molecular weight of 645.65 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 87480870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).