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

C29H38F3N5O5 — CID 53246804

IUPAC[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[[(2R,6S)-6-[4-(trifluoromethoxy)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(OC(F)(F)F)cc4)O3)ncn2)CC1
InChIInChI=1S/C29H38F3N5O5/c1-39-26-17-40-14-11-23(26)36-20-9-12-37(13-10-20)28(38)24-15-27(35-18-34-24)33-16-22-3-2-4-25(41-22)19-5-7-21(8-6-19)42-29(30,31)32/h5-8,15,18,20,22-23,25-26,36H,2-4,9-14,16-17H2,1H3,(H,33,34,35)/t22-,23+,25+,26-/m1/s1
InChIKeyDCLGAWPZLXAYMX-MFYWSIJSSA-N
MW593.65 g/mol
LogP4.10
Rot. Bonds9

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

[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone (PubChem CID 53246804) has the molecular formula C29H38F3N5O5 and a molecular weight of 593.65 g/mol. Its IUPAC name is [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
PubChem CID53246804
Molecular FormulaC29H38F3N5O5
Molecular Weight593.65 g/mol
Exact Mass593.28
IUPAC Name[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[[(2R,6S)-6-[4-(trifluoromethoxy)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(OC(F)(F)F)cc4)O3)ncn2)CC1
InChIInChI=1S/C29H38F3N5O5/c1-39-26-17-40-14-11-23(26)36-20-9-12-37(13-10-20)28(38)24-15-27(35-18-34-24)33-16-22-3-2-4-25(41-22)19-5-7-21(8-6-19)42-29(30,31)32/h5-8,15,18,20,22-23,25-26,36H,2-4,9-14,16-17H2,1H3,(H,33,34,35)/t22-,23+,25+,26-/m1/s1
InChIKeyDCLGAWPZLXAYMX-MFYWSIJSSA-N
XLogP4.10
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.65
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[[(2R,6S)-6-[4-(trifluoromethoxy)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-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
The IUPAC name of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone (CID 53246804) is [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone.
What is the SMILES notation for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
The canonical SMILES for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[[(2R,6S)-6-[4-(trifluoromethoxy)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(OC(F)(F)F)cc4)O3)ncn2)CC1.
What is the InChIKey of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
The InChIKey is DCLGAWPZLXAYMX-MFYWSIJSSA-N. The full InChI is InChI=1S/C29H38F3N5O5/c1-39-26-17-40-14-11-23(26)36-20-9-12-37(13-10-20)28(38)24-15-27(35-18-34-24)33-16-22-3-2-4-25(41-22)19-5-7-21(8-6-19)42-29(30,31)32/h5-8,15,18,20,22-23,25-26,36H,2-4,9-14,16-17H2,1H3,(H,33,34,35)/t22-,23+,25+,26-/m1/s1.
What are the key properties of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone has a molecular weight of 593.65 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 53246804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).