[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone

C30H38F4N4O4 — CID 58035292

IUPAC[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
SMILESCc1c(CC[C@H]2CCC[C@@H](c3ccc(OC(F)(F)F)cc3)O2)ncnc1C(=O)N1CCC(NC2CCOCC2F)CC1
InChIInChI=1S/C30H38F4N4O4/c1-19-25(10-9-22-3-2-4-27(41-22)20-5-7-23(8-6-20)42-30(32,33)34)35-18-36-28(19)29(39)38-14-11-21(12-15-38)37-26-13-16-40-17-24(26)31/h5-8,18,21-22,24,26-27,37H,2-4,9-17H2,1H3/t22-,24?,26?,27+/m1/s1
InChIKeyIKCFWEFJFGPFCO-AUSXZESWSA-N
MW594.65 g/mol
LogP5.25
Rot. Bonds8

About [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone

[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone (PubChem CID 58035292) has the molecular formula C30H38F4N4O4 and a molecular weight of 594.65 g/mol. Its IUPAC name is [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
PubChem CID58035292
Molecular FormulaC30H38F4N4O4
Molecular Weight594.65 g/mol
Exact Mass594.28
IUPAC Name[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
SMILESCc1c(CC[C@H]2CCC[C@@H](c3ccc(OC(F)(F)F)cc3)O2)ncnc1C(=O)N1CCC(NC2CCOCC2F)CC1
InChIInChI=1S/C30H38F4N4O4/c1-19-25(10-9-22-3-2-4-27(41-22)20-5-7-23(8-6-20)42-30(32,33)34)35-18-36-28(19)29(39)38-14-11-21(12-15-38)37-26-13-16-40-17-24(26)31/h5-8,18,21-22,24,26-27,37H,2-4,9-17H2,1H3/t22-,24?,26?,27+/m1/s1
InChIKeyIKCFWEFJFGPFCO-AUSXZESWSA-N
XLogP5.25
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.65
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone with MolForge

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Related Compounds

2-(ethylamino)-6-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide
CID 71540073
2-ethyl-6-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide
CID 71540078
2-ethoxy-6-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide
CID 71540174
2-(ethylamino)-6-[3-(4-methoxyphenyl)propanoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide
CID 71541723
6-((3-Oxopiperazin-1-yl)-methyl)-2-(4-(4-(trifluoro-methyl)phenoxy)cyclohex-1-en-1-yl)pyrimidine-4-carboxamide
CID 118166493
US10093651, Example 17
CID 122632318
US10195201, Example 34
CID 138403714
US10195201, Example 40
CID 138403717
US10195201, Example 44
CID 138403719
3-methoxy-N-{1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}benzamide
CID 91908792
1-[4-Amino-3-[[4-(2-fluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 21070503
4-[3-[[5-[4-(Difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-piperidin-4-ylpiperazin-2-one
CID 25195614

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone?
The IUPAC name of [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone (CID 58035292) is [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone.
What is the SMILES notation for [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone?
The canonical SMILES for [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone is Cc1c(CC[C@H]2CCC[C@@H](c3ccc(OC(F)(F)F)cc3)O2)ncnc1C(=O)N1CCC(NC2CCOCC2F)CC1.
What is the InChIKey of [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone?
The InChIKey is IKCFWEFJFGPFCO-AUSXZESWSA-N. The full InChI is InChI=1S/C30H38F4N4O4/c1-19-25(10-9-22-3-2-4-27(41-22)20-5-7-23(8-6-20)42-30(32,33)34)35-18-36-28(19)29(39)38-14-11-21(12-15-38)37-26-13-16-40-17-24(26)31/h5-8,18,21-22,24,26-27,37H,2-4,9-17H2,1H3/t22-,24?,26?,27+/m1/s1.
What are the key properties of [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone?
[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone has a molecular weight of 594.65 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 58035292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).