5-[(2R,5S)-5-ethyl-2-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazine-2-carboxamide

C26H35F3N6O2 — CID 58830423

IUPAC5-[(2R,5S)-5-ethyl-2-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(N)=O)nc2C)[C@H](C)CN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C26H35F3N6O2/c1-4-20-16-34(25-18(3)32-23(13-31-25)24(30)36)17(2)14-35(20)21-9-11-33(12-10-21)15-19-5-7-22(8-6-19)37-26(27,28)29/h5-8,13,17,20-21H,4,9-12,14-16H2,1-3H3,(H2,30,36)/t17-,20+/m1/s1
InChIKeyAIQBQRQNYZOZMB-XLIONFOSSA-N
MW520.60 g/mol
LogP3.74
Rot. Bonds7

About 5-[(2R,5S)-5-ethyl-2-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazine-2-carboxamide

5-[(2R,5S)-5-ethyl-2-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazine-2-carboxamide (PubChem CID 58830423) has the molecular formula C26H35F3N6O2 and a molecular weight of 520.60 g/mol. Its IUPAC name is 5-[(2R,5S)-5-ethyl-2-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(2R,5S)-5-ethyl-2-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazine-2-carboxamide
PubChem CID58830423
Molecular FormulaC26H35F3N6O2
Molecular Weight520.60 g/mol
Exact Mass520.28
IUPAC Name5-[(2R,5S)-5-ethyl-2-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(N)=O)nc2C)[C@H](C)CN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C26H35F3N6O2/c1-4-20-16-34(25-18(3)32-23(13-31-25)24(30)36)17(2)14-35(20)21-9-11-33(12-10-21)15-19-5-7-22(8-6-19)37-26(27,28)29/h5-8,13,17,20-21H,4,9-12,14-16H2,1-3H3,(H2,30,36)/t17-,20+/m1/s1
InChIKeyAIQBQRQNYZOZMB-XLIONFOSSA-N
XLogP3.74
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide
CID 11996960
[4-[4-[5-(5-amino-1,3,4-oxadiazol-2-yl)-3-methylpyrazin-2-yl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone
CID 73173414
4-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 118331263
5-chloro-6-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;[(2S,5R)-4-[3-chloro-5-(ethylcarbamoyl)-2-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]-methylborinic acid
CID 162258968
3-N-[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-N-cyclopropyl-1,2,5-thiadiazole-3,4-diamine
CID 143280232
4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 114682246
2-methoxy-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid
CID 177337432
(3,4-difluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(4H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone
CID 158719280
[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 134093506
ethyl 2-[(3S,5R)-3,5-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetate
CID 177337689
1,3-oxazol-2-yl-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methanone
CID 23725431
2,2-dimethyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propanamide
CID 163352811

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,5S)-5-ethyl-2-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazine-2-carboxamide?
The IUPAC name of 5-[(2R,5S)-5-ethyl-2-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazine-2-carboxamide (CID 58830423) is 5-[(2R,5S)-5-ethyl-2-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazine-2-carboxamide.
What is the SMILES notation for 5-[(2R,5S)-5-ethyl-2-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazine-2-carboxamide?
The canonical SMILES for 5-[(2R,5S)-5-ethyl-2-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazine-2-carboxamide is CC[C@H]1CN(c2ncc(C(N)=O)nc2C)[C@H](C)CN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 5-[(2R,5S)-5-ethyl-2-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazine-2-carboxamide?
The InChIKey is AIQBQRQNYZOZMB-XLIONFOSSA-N. The full InChI is InChI=1S/C26H35F3N6O2/c1-4-20-16-34(25-18(3)32-23(13-31-25)24(30)36)17(2)14-35(20)21-9-11-33(12-10-21)15-19-5-7-22(8-6-19)37-26(27,28)29/h5-8,13,17,20-21H,4,9-12,14-16H2,1-3H3,(H2,30,36)/t17-,20+/m1/s1.
What are the key properties of 5-[(2R,5S)-5-ethyl-2-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazine-2-carboxamide?
5-[(2R,5S)-5-ethyl-2-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazine-2-carboxamide has a molecular weight of 520.60 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,5S)-5-ethyl-2-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazine-2-carboxamide is sourced from PubChem (CID 58830423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).