[4-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone

C30H38F2N4O — CID 160795766

IUPAC[4-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone
SMILESCC(F)(F)c1ccnc(CC2CCN(C(=O)C3[C@H]4CN(C5CCC(c6ccccc6)CC5)C[C@@H]34)CC2)n1
InChIInChI=1S/C30H38F2N4O/c1-30(31,32)26-11-14-33-27(34-26)17-20-12-15-35(16-13-20)29(37)28-24-18-36(19-25(24)28)23-9-7-22(8-10-23)21-5-3-2-4-6-21/h2-6,11,14,20,22-25,28H,7-10,12-13,15-19H2,1H3/t22?,23?,24-,25+,28?
InChIKeyMJIXXNZMEMJCTM-MSOCEKTGSA-N
MW508.66 g/mol
LogP5.27
Rot. Bonds6

About [4-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone

[4-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone (PubChem CID 160795766) has the molecular formula C30H38F2N4O and a molecular weight of 508.66 g/mol. Its IUPAC name is [4-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone.

Molecular Properties

Compound Name[4-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone
PubChem CID160795766
Molecular FormulaC30H38F2N4O
Molecular Weight508.66 g/mol
Exact Mass508.30
IUPAC Name[4-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone
SMILESCC(F)(F)c1ccnc(CC2CCN(C(=O)C3[C@H]4CN(C5CCC(c6ccccc6)CC5)C[C@@H]34)CC2)n1
InChIInChI=1S/C30H38F2N4O/c1-30(31,32)26-11-14-33-27(34-26)17-20-12-15-35(16-13-20)29(37)28-24-18-36(19-25(24)28)23-9-7-22(8-10-23)21-5-3-2-4-6-21/h2-6,11,14,20,22-25,28H,7-10,12-13,15-19H2,1H3/t22?,23?,24-,25+,28?
InChIKeyMJIXXNZMEMJCTM-MSOCEKTGSA-N
XLogP5.27
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone with MolForge

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Related Compounds

[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methanone
CID 123444138
[(1S,5R)-3-[4-(1-methylpyrazol-4-yl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 123770615
1-[4-(1,1-difluoroethyl)-2-methyl-3H-inden-1-yl]-4-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butane-1,4-dione
CID 159409665
[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-(4-phenylpiperidin-1-yl)methanone
CID 136583837
4-phenyl-1-[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butan-1-one
CID 159040050
2-[1-(4-phenylcyclohexanecarbonyl)piperidin-4-yl]acetic acid
CID 119178888
2-[1-(4-phenylcyclohexyl)azetidin-3-yl]propanoic acid
CID 116684623
3-methyl-1-(4-phenylcyclohexyl)azetidine
CID 90791432
(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 25466419
N-[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 59764794
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenylcyclohexyl)methanone;hydrochloride
CID 119540404
2-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid
CID 110120212

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone?
The IUPAC name of [4-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone (CID 160795766) is [4-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone.
What is the SMILES notation for [4-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone?
The canonical SMILES for [4-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone is CC(F)(F)c1ccnc(CC2CCN(C(=O)C3[C@H]4CN(C5CCC(c6ccccc6)CC5)C[C@@H]34)CC2)n1.
What is the InChIKey of [4-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone?
The InChIKey is MJIXXNZMEMJCTM-MSOCEKTGSA-N. The full InChI is InChI=1S/C30H38F2N4O/c1-30(31,32)26-11-14-33-27(34-26)17-20-12-15-35(16-13-20)29(37)28-24-18-36(19-25(24)28)23-9-7-22(8-10-23)21-5-3-2-4-6-21/h2-6,11,14,20,22-25,28H,7-10,12-13,15-19H2,1H3/t22?,23?,24-,25+,28?.
What are the key properties of [4-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone?
[4-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone has a molecular weight of 508.66 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone is sourced from PubChem (CID 160795766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).