ethane;[5-methyl-2-(1-methylpyrazol-3-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;(5-methyl-2-pyrazin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

C52H60F6N10O2 — CID 144903001

IUPACethane;[5-methyl-2-(1-methylpyrazol-3-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;(5-methyl-2-pyrazin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCC.Cc1ccc(-c2ccn(C)n2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2ccc(C(F)(F)F)cn2)c1.Cc1ccc(-c2cnccn2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C25H28F3N5O.C25H26F3N5O.C2H6/c1-16-6-8-19(21-10-12-32(3)31-21)20(13-16)24(34)33-11-4-5-17(2)22(33)15-30-23-9-7-18(14-29-23)25(26,27)28;1-16-5-7-19(21-14-29-9-10-30-21)20(12-16)24(34)33-11-3-4-17(2)22(33)15-32-23-8-6-18(13-31-23)25(26,27)28;1-2/h6-10,12-14,17,22H,4-5,11,15H2,1-3H3,(H,29,30);5-10,12-14,17,22H,3-4,11,15H2,1-2H3,(H,31,32);1-2H3/t2*17-,22-;/m11./s1
InChIKeyXBNVRGACGOOJFU-GYGFZCHUSA-N
MW971.11 g/mol
LogP11.41
Rot. Bonds10

About ethane;[5-methyl-2-(1-methylpyrazol-3-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;(5-methyl-2-pyrazin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

ethane;[5-methyl-2-(1-methylpyrazol-3-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;(5-methyl-2-pyrazin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 144903001) has the molecular formula C52H60F6N10O2 and a molecular weight of 971.11 g/mol. Its IUPAC name is ethane;[5-methyl-2-(1-methylpyrazol-3-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;(5-methyl-2-pyrazin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Nameethane;[5-methyl-2-(1-methylpyrazol-3-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;(5-methyl-2-pyrazin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
PubChem CID144903001
Molecular FormulaC52H60F6N10O2
Molecular Weight971.11 g/mol
Exact Mass970.48
IUPAC Nameethane;[5-methyl-2-(1-methylpyrazol-3-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;(5-methyl-2-pyrazin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCC.Cc1ccc(-c2ccn(C)n2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2ccc(C(F)(F)F)cn2)c1.Cc1ccc(-c2cnccn2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C25H28F3N5O.C25H26F3N5O.C2H6/c1-16-6-8-19(21-10-12-32(3)31-21)20(13-16)24(34)33-11-4-5-17(2)22(33)15-30-23-9-7-18(14-29-23)25(26,27)28;1-16-5-7-19(21-14-29-9-10-30-21)20(12-16)24(34)33-11-3-4-17(2)22(33)15-32-23-8-6-18(13-31-23)25(26,27)28;1-2/h6-10,12-14,17,22H,4-5,11,15H2,1-3H3,(H,29,30);5-10,12-14,17,22H,3-4,11,15H2,1-2H3,(H,31,32);1-2H3/t2*17-,22-;/m11./s1
InChIKeyXBNVRGACGOOJFU-GYGFZCHUSA-N
XLogP11.41
TPSA134.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.11
LogP ≤ 511.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethane;[5-methyl-2-(1-methylpyrazol-3-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;(5-methyl-2-pyrazin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

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CID 54596764
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Frequently Asked Questions

What is the IUPAC name of ethane;[5-methyl-2-(1-methylpyrazol-3-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;(5-methyl-2-pyrazin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of ethane;[5-methyl-2-(1-methylpyrazol-3-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;(5-methyl-2-pyrazin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (CID 144903001) is ethane;[5-methyl-2-(1-methylpyrazol-3-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;(5-methyl-2-pyrazin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for ethane;[5-methyl-2-(1-methylpyrazol-3-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;(5-methyl-2-pyrazin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for ethane;[5-methyl-2-(1-methylpyrazol-3-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;(5-methyl-2-pyrazin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is CC.Cc1ccc(-c2ccn(C)n2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2ccc(C(F)(F)F)cn2)c1.Cc1ccc(-c2cnccn2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of ethane;[5-methyl-2-(1-methylpyrazol-3-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;(5-methyl-2-pyrazin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is XBNVRGACGOOJFU-GYGFZCHUSA-N. The full InChI is InChI=1S/C25H28F3N5O.C25H26F3N5O.C2H6/c1-16-6-8-19(21-10-12-32(3)31-21)20(13-16)24(34)33-11-4-5-17(2)22(33)15-30-23-9-7-18(14-29-23)25(26,27)28;1-16-5-7-19(21-14-29-9-10-30-21)20(12-16)24(34)33-11-3-4-17(2)22(33)15-32-23-8-6-18(13-31-23)25(26,27)28;1-2/h6-10,12-14,17,22H,4-5,11,15H2,1-3H3,(H,29,30);5-10,12-14,17,22H,3-4,11,15H2,1-2H3,(H,31,32);1-2H3/t2*17-,22-;/m11./s1.
What are the key properties of ethane;[5-methyl-2-(1-methylpyrazol-3-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;(5-methyl-2-pyrazin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
ethane;[5-methyl-2-(1-methylpyrazol-3-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;(5-methyl-2-pyrazin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 971.11 g/mol, XLogP of 11.41, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[5-methyl-2-(1-methylpyrazol-3-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;(5-methyl-2-pyrazin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 144903001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).