[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]-(4-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpiperidin-1-yl)methanone

C37H43F3N4O3 — CID 58035159

IUPAC[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]-(4-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpiperidin-1-yl)methanone
SMILESCc1c(CC[C@H]2CCC[C@@H](c3ccc(C(F)(F)F)cc3)O2)ncnc1C(=O)N1CCC(N2CCC3(CC2)Cc2ccccc2O3)CC1
InChIInChI=1S/C37H43F3N4O3/c1-25-31(14-13-30-6-4-8-32(46-30)26-9-11-28(12-10-26)37(38,39)40)41-24-42-34(25)35(45)44-19-15-29(16-20-44)43-21-17-36(18-22-43)23-27-5-2-3-7-33(27)47-36/h2-3,5,7,9-12,24,29-30,32H,4,6,8,13-23H2,1H3/t30-,32+/m1/s1
InChIKeyDMDFATNZHQHESY-BHYZAODMSA-N
MW648.77 g/mol
LogP7.12
Rot. Bonds6

About [5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]-(4-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpiperidin-1-yl)methanone

[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]-(4-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpiperidin-1-yl)methanone (PubChem CID 58035159) has the molecular formula C37H43F3N4O3 and a molecular weight of 648.77 g/mol. Its IUPAC name is [5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]-(4-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]-(4-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpiperidin-1-yl)methanone
PubChem CID58035159
Molecular FormulaC37H43F3N4O3
Molecular Weight648.77 g/mol
Exact Mass648.33
IUPAC Name[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]-(4-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpiperidin-1-yl)methanone
SMILESCc1c(CC[C@H]2CCC[C@@H](c3ccc(C(F)(F)F)cc3)O2)ncnc1C(=O)N1CCC(N2CCC3(CC2)Cc2ccccc2O3)CC1
InChIInChI=1S/C37H43F3N4O3/c1-25-31(14-13-30-6-4-8-32(46-30)26-9-11-28(12-10-26)37(38,39)40)41-24-42-34(25)35(45)44-19-15-29(16-20-44)43-21-17-36(18-22-43)23-27-5-2-3-7-33(27)47-36/h2-3,5,7,9-12,24,29-30,32H,4,6,8,13-23H2,1H3/t30-,32+/m1/s1
InChIKeyDMDFATNZHQHESY-BHYZAODMSA-N
XLogP7.12
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.77
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]-(4-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpiperidin-1-yl)methanone with MolForge

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Related Compounds

(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[4-(2-phenylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide
CID 155516645
2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-4-carboxamide
CID 130366437
2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-4-carboxamide
CID 130366551
(4,6-Dimethylpyrimidin-5-yl)-[4-[4-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 67259051
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyphenyl)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 53715655
4,6-Dimethyl-pyrimidine-5-carboxylic acid (3-{4-[4-fluoro-2-(4-trifluoromethyl-phenyl)-2,3-dihydro-benzofuran-2-yl]-piperidin-1-yl}-butyl)-amide
CID 57563131
[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
CID 58035057
N-methyl-N-[1-[1-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
CID 58035134
[4-[[(3S,4S)-3-methoxyoxan-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 58035182
[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
CID 58035230
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
CID 58035255
[4-[[(3S,4S)-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 58035281

Frequently Asked Questions

What is the IUPAC name of [5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]-(4-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpiperidin-1-yl)methanone?
The IUPAC name of [5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]-(4-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpiperidin-1-yl)methanone (CID 58035159) is [5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]-(4-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]-(4-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpiperidin-1-yl)methanone?
The canonical SMILES for [5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]-(4-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpiperidin-1-yl)methanone is Cc1c(CC[C@H]2CCC[C@@H](c3ccc(C(F)(F)F)cc3)O2)ncnc1C(=O)N1CCC(N2CCC3(CC2)Cc2ccccc2O3)CC1.
What is the InChIKey of [5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]-(4-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpiperidin-1-yl)methanone?
The InChIKey is DMDFATNZHQHESY-BHYZAODMSA-N. The full InChI is InChI=1S/C37H43F3N4O3/c1-25-31(14-13-30-6-4-8-32(46-30)26-9-11-28(12-10-26)37(38,39)40)41-24-42-34(25)35(45)44-19-15-29(16-20-44)43-21-17-36(18-22-43)23-27-5-2-3-7-33(27)47-36/h2-3,5,7,9-12,24,29-30,32H,4,6,8,13-23H2,1H3/t30-,32+/m1/s1.
What are the key properties of [5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]-(4-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpiperidin-1-yl)methanone?
[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]-(4-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpiperidin-1-yl)methanone has a molecular weight of 648.77 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]-(4-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 58035159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).