4-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoylamino]adamantane-1-carboxamide

C25H34F3N5O2 — CID 11540493

IUPAC4-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoylamino]adamantane-1-carboxamide
SMILESCCC(C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C25H34F3N5O2/c1-2-19(32-5-7-33(8-6-32)20-4-3-18(14-30-20)25(26,27)28)22(34)31-21-16-9-15-10-17(21)13-24(11-15,12-16)23(29)35/h3-4,14-17,19,21H,2,5-13H2,1H3,(H2,29,35)(H,31,34)
InChIKeyWXXRNZHKHFPXPP-UHFFFAOYSA-N
MW493.57 g/mol
LogP2.80
Rot. Bonds6

About 4-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoylamino]adamantane-1-carboxamide

4-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoylamino]adamantane-1-carboxamide (PubChem CID 11540493) has the molecular formula C25H34F3N5O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 4-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoylamino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoylamino]adamantane-1-carboxamide
PubChem CID11540493
Molecular FormulaC25H34F3N5O2
Molecular Weight493.57 g/mol
Exact Mass493.27
IUPAC Name4-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoylamino]adamantane-1-carboxamide
SMILESCCC(C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C25H34F3N5O2/c1-2-19(32-5-7-33(8-6-32)20-4-3-18(14-30-20)25(26,27)28)22(34)31-21-16-9-15-10-17(21)13-24(11-15,12-16)23(29)35/h3-4,14-17,19,21H,2,5-13H2,1H3,(H2,29,35)(H,31,34)
InChIKeyWXXRNZHKHFPXPP-UHFFFAOYSA-N
XLogP2.80
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoylamino]adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide
CID 11670435
6-[4-(pyridin-2-yl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 24768525
N-[(2R)-1-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
CID 9854449
(2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 9868633
N-[(2S)-1-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
CID 9933918
(2R)-N-(adamantan-2-yl)-1-(pyridin-2-yl)pyrrolidine-2-carboxamide
CID 46888868
4-fluoro-N-[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 16278323
N-{4-methyl-1-oxo-1-[4-(pyridin-2-yl)piperazin-1-yl]pentan-2-yl}cyclohexanecarboxamide
CID 9550400
Adamantanyl 4-(2-pyridyl)piperazinyl ketone
CID 2861965
N-pyridin-2-yladamantane-1-carboxamide
CID 4219063
N-adamantan-2-yl-2-[4-(3-cyano-pyridin-2-yl)-piperazin-1-yl]-acetamide
CID 10452320
N-(5-hydroxy-2-adamantyl)-2-(4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)acetamide
CID 11495851

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoylamino]adamantane-1-carboxamide?
The IUPAC name of 4-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoylamino]adamantane-1-carboxamide (CID 11540493) is 4-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoylamino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoylamino]adamantane-1-carboxamide?
The canonical SMILES for 4-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoylamino]adamantane-1-carboxamide is CCC(C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 4-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoylamino]adamantane-1-carboxamide?
The InChIKey is WXXRNZHKHFPXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N5O2/c1-2-19(32-5-7-33(8-6-32)20-4-3-18(14-30-20)25(26,27)28)22(34)31-21-16-9-15-10-17(21)13-24(11-15,12-16)23(29)35/h3-4,14-17,19,21H,2,5-13H2,1H3,(H2,29,35)(H,31,34).
What are the key properties of 4-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoylamino]adamantane-1-carboxamide?
4-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoylamino]adamantane-1-carboxamide has a molecular weight of 493.57 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoylamino]adamantane-1-carboxamide is sourced from PubChem (CID 11540493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).