[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone

C31H34F5N3O2 — CID 87826476

IUPAC[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(CCN3CCC(F)(F)CC3)C[C@H]2Cc2ccc3ccccc3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H34F5N3O2/c1-41-28-19-25(18-26(20-28)31(34,35)36)29(40)39-15-14-38(13-12-37-10-8-30(32,33)9-11-37)21-27(39)17-22-6-7-23-4-2-3-5-24(23)16-22/h2-7,16,18-20,27H,8-15,17,21H2,1H3/t27-/m1/s1
InChIKeyKMKTWQXQQOEYPP-HHHXNRCGSA-N
MW575.62 g/mol
LogP5.97
Rot. Bonds7

About [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone

[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (PubChem CID 87826476) has the molecular formula C31H34F5N3O2 and a molecular weight of 575.62 g/mol. Its IUPAC name is [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
PubChem CID87826476
Molecular FormulaC31H34F5N3O2
Molecular Weight575.62 g/mol
Exact Mass575.26
IUPAC Name[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(CCN3CCC(F)(F)CC3)C[C@H]2Cc2ccc3ccccc3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H34F5N3O2/c1-41-28-19-25(18-26(20-28)31(34,35)36)29(40)39-15-14-38(13-12-37-10-8-30(32,33)9-11-37)21-27(39)17-22-6-7-23-4-2-3-5-24(23)16-22/h2-7,16,18-20,27H,8-15,17,21H2,1H3/t27-/m1/s1
InChIKeyKMKTWQXQQOEYPP-HHHXNRCGSA-N
XLogP5.97
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.62
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

Snc 80
CID 123924
[4-[(3-Methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 58313427
N,N-diethyl-4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide
CID 58313465
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)ethane-1,2-dione
CID 155526437
1-[4-(3-Methoxynaphthalene-2-carbonyl)piperazin-1-yl]ethan-1-one
CID 24251255
(3-Methoxynaphthalen-2-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 25161591
Biphenyl-4-yl[4-(3-methoxybenzyl)piperazin-1-yl]methanone
CID 1361220
3-methoxy-N-(1-(naphthalen-2-ylmethyl)piperidin-4-yl)benzamide
CID 9799726
4-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-dimethyl-benzamide
CID 10788324
3-methoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
CID 11443944
(4-Methoxypiperidin-1-yl)(6-(3-(piperidin-1-yl)propoxy)naphthalen-2-yl)methanone
CID 11603948
(4-Methylpiperidin-1-yl)(6-(3-(piperidin-1-yl)propoxy)naphthalen-2-yl)methanone
CID 11610910

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (CID 87826476) is [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone is COc1cc(C(=O)N2CCN(CCN3CCC(F)(F)CC3)C[C@H]2Cc2ccc3ccccc3c2)cc(C(F)(F)F)c1.
What is the InChIKey of [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is KMKTWQXQQOEYPP-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H34F5N3O2/c1-41-28-19-25(18-26(20-28)31(34,35)36)29(40)39-15-14-38(13-12-37-10-8-30(32,33)9-11-37)21-27(39)17-22-6-7-23-4-2-3-5-24(23)16-22/h2-7,16,18-20,27H,8-15,17,21H2,1H3/t27-/m1/s1.
What are the key properties of [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 575.62 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 87826476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).