methyl (3S,5R)-4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylate

C26H35F3N4O3 — CID 25242178

IUPACmethyl (3S,5R)-4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3C[C@H](C1)C(NC(=O)C(C)(C)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)[C@@H](C3)C2
InChIInChI=1S/C26H35F3N4O3/c1-24(2,33-8-6-32(7-9-33)20-5-4-19(15-30-20)26(27,28)29)22(34)31-21-17-10-16-11-18(21)14-25(12-16,13-17)23(35)36-3/h4-5,15-18,21H,6-14H2,1-3H3,(H,31,34)/t16?,17-,18+,21?,25?
InChIKeyAQUYVAPPUDFWGI-RWYNZKLVSA-N
MW508.59 g/mol
LogP3.49
Rot. Bonds5

About methyl (3S,5R)-4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylate

methyl (3S,5R)-4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylate (PubChem CID 25242178) has the molecular formula C26H35F3N4O3 and a molecular weight of 508.59 g/mol. Its IUPAC name is methyl (3S,5R)-4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R)-4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylate
PubChem CID25242178
Molecular FormulaC26H35F3N4O3
Molecular Weight508.59 g/mol
Exact Mass508.27
IUPAC Namemethyl (3S,5R)-4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3C[C@H](C1)C(NC(=O)C(C)(C)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)[C@@H](C3)C2
InChIInChI=1S/C26H35F3N4O3/c1-24(2,33-8-6-32(7-9-33)20-5-4-19(15-30-20)26(27,28)29)22(34)31-21-17-10-16-11-18(21)14-25(12-16,13-17)23(35)36-3/h4-5,15-18,21H,6-14H2,1-3H3,(H,31,34)/t16?,17-,18+,21?,25?
InChIKeyAQUYVAPPUDFWGI-RWYNZKLVSA-N
XLogP3.49
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

N-(5-amino-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 66628502
4-[[1-(cyanoamino)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-N-methyladamantane-1-carboxamide
CID 87441353
methyl 4-[[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxysulfanyl]propanoyl]amino]adamantane-1-carboxylate
CID 141283189
4-[[2-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]amino]adamantane-1-carboxylic acid
CID 69436285
4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid
CID 25210614
N-(1-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 9288391
N-cyano-N'-(5-deuterio-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide
CID 87440876
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 86625881
4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylidene]amino]adamantane-1-carboxamide
CID 87441145
4-[[2-methyl-2-[4-(trifluoromethyl)anilino]propanoyl]amino]adamantane-1-carboxamide
CID 66628799
2-(4-tert-butylphenoxy)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide
CID 55708412
2,2-dimethyl-N-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]propanamide
CID 124760927

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R)-4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylate?
The IUPAC name of methyl (3S,5R)-4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylate (CID 25242178) is methyl (3S,5R)-4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylate.
What is the SMILES notation for methyl (3S,5R)-4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylate?
The canonical SMILES for methyl (3S,5R)-4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylate is COC(=O)C12CC3C[C@H](C1)C(NC(=O)C(C)(C)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)[C@@H](C3)C2.
What is the InChIKey of methyl (3S,5R)-4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylate?
The InChIKey is AQUYVAPPUDFWGI-RWYNZKLVSA-N. The full InChI is InChI=1S/C26H35F3N4O3/c1-24(2,33-8-6-32(7-9-33)20-5-4-19(15-30-20)26(27,28)29)22(34)31-21-17-10-16-11-18(21)14-25(12-16,13-17)23(35)36-3/h4-5,15-18,21H,6-14H2,1-3H3,(H,31,34)/t16?,17-,18+,21?,25?.
What are the key properties of methyl (3S,5R)-4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylate?
methyl (3S,5R)-4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylate has a molecular weight of 508.59 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R)-4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylate is sourced from PubChem (CID 25242178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).