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

C29H38F3N5O4 — CID 90260567

IUPAC[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[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)ncn2)CC1
InChIInChI=1S/C29H38F3N5O4/c1-39-26-17-40-14-11-23(26)36-21-9-12-37(13-10-21)28(38)24-15-27(35-18-34-24)33-16-22-3-2-4-25(41-22)19-5-7-20(8-6-19)29(30,31)32/h5-8,15,18,21-23,25-26,36H,2-4,9-14,16-17H2,1H3,(H,33,34,35)/t22-,23+,25+,26-/m1/s1
InChIKeyKEFCUHXPCVAGTF-MFYWSIJSSA-N
MW577.65 g/mol
LogP4.22
Rot. Bonds8

About [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[[(2R,6S)-6-[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone (PubChem CID 90260567) has the molecular formula C29H38F3N5O4 and a molecular weight of 577.65 g/mol. Its IUPAC name is [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[[(2R,6S)-6-[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
PubChem CID90260567
Molecular FormulaC29H38F3N5O4
Molecular Weight577.65 g/mol
Exact Mass577.29
IUPAC Name[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[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)ncn2)CC1
InChIInChI=1S/C29H38F3N5O4/c1-39-26-17-40-14-11-23(26)36-21-9-12-37(13-10-21)28(38)24-15-27(35-18-34-24)33-16-22-3-2-4-25(41-22)19-5-7-20(8-6-19)29(30,31)32/h5-8,15,18,21-23,25-26,36H,2-4,9-14,16-17H2,1H3,(H,33,34,35)/t22-,23+,25+,26-/m1/s1
InChIKeyKEFCUHXPCVAGTF-MFYWSIJSSA-N
XLogP4.22
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.65
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[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-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[[(2R,6S)-6-[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone (CID 90260567) is [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[[(2R,6S)-6-[4-(trifluoromethyl)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-(trifluoromethyl)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-(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)ncn2)CC1.
What is the InChIKey of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
The InChIKey is KEFCUHXPCVAGTF-MFYWSIJSSA-N. The full InChI is InChI=1S/C29H38F3N5O4/c1-39-26-17-40-14-11-23(26)36-21-9-12-37(13-10-21)28(38)24-15-27(35-18-34-24)33-16-22-3-2-4-25(41-22)19-5-7-20(8-6-19)29(30,31)32/h5-8,15,18,21-23,25-26,36H,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-(trifluoromethyl)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-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone has a molecular weight of 577.65 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 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]-[6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 90260567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).