[4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone

C31H42F3N5O4 — CID 90260581

IUPAC[4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
SMILESCO[C@H]1COCC[C@H]1N(C)C1CCN(C(=O)c2ncnc(NC[C@H]3CCC[C@@H](c4ccc(C(F)(F)F)cc4)O3)c2C)CC1
InChIInChI=1S/C31H42F3N5O4/c1-20-28(30(40)39-14-11-23(12-15-39)38(2)25-13-16-42-18-27(25)41-3)36-19-37-29(20)35-17-24-5-4-6-26(43-24)21-7-9-22(10-8-21)31(32,33)34/h7-10,19,23-27H,4-6,11-18H2,1-3H3,(H,35,36,37)/t24-,25-,26+,27+/m1/s1
InChIKeyRJZQJICDIWWRQA-XDZXDJIYSA-N
MW605.70 g/mol
LogP4.87
Rot. Bonds8

About [4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone

[4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone (PubChem CID 90260581) has the molecular formula C31H42F3N5O4 and a molecular weight of 605.70 g/mol. Its IUPAC name is [4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-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]-methylamino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
PubChem CID90260581
Molecular FormulaC31H42F3N5O4
Molecular Weight605.70 g/mol
Exact Mass605.32
IUPAC Name[4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
SMILESCO[C@H]1COCC[C@H]1N(C)C1CCN(C(=O)c2ncnc(NC[C@H]3CCC[C@@H](c4ccc(C(F)(F)F)cc4)O3)c2C)CC1
InChIInChI=1S/C31H42F3N5O4/c1-20-28(30(40)39-14-11-23(12-15-39)38(2)25-13-16-42-18-27(25)41-3)36-19-37-29(20)35-17-24-5-4-6-26(43-24)21-7-9-22(10-8-21)31(32,33)34/h7-10,19,23-27H,4-6,11-18H2,1-3H3,(H,35,36,37)/t24-,25-,26+,27+/m1/s1
InChIKeyRJZQJICDIWWRQA-XDZXDJIYSA-N
XLogP4.87
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.70
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-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]-methylamino]piperidin-1-yl]-[5-methyl-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]-methylamino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone (CID 90260581) is [4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-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]-methylamino]piperidin-1-yl]-[5-methyl-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]-methylamino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone is CO[C@H]1COCC[C@H]1N(C)C1CCN(C(=O)c2ncnc(NC[C@H]3CCC[C@@H](c4ccc(C(F)(F)F)cc4)O3)c2C)CC1.
What is the InChIKey of [4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
The InChIKey is RJZQJICDIWWRQA-XDZXDJIYSA-N. The full InChI is InChI=1S/C31H42F3N5O4/c1-20-28(30(40)39-14-11-23(12-15-39)38(2)25-13-16-42-18-27(25)41-3)36-19-37-29(20)35-17-24-5-4-6-26(43-24)21-7-9-22(10-8-21)31(32,33)34/h7-10,19,23-27H,4-6,11-18H2,1-3H3,(H,35,36,37)/t24-,25-,26+,27+/m1/s1.
What are the key properties of [4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
[4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone has a molecular weight of 605.70 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 90260581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).