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

C25H32F3N5O2 — CID 11705872

IUPAC4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CC1)C(C3)C2
InChIInChI=1S/C25H32F3N5O2/c26-25(27,28)18-1-2-19(30-14-18)32-5-7-33(8-6-32)24(3-4-24)22(35)31-20-16-9-15-10-17(20)13-23(11-15,12-16)21(29)34/h1-2,14-17,20H,3-13H2,(H2,29,34)(H,31,35)
InChIKeyTZQSUCROPTURHG-UHFFFAOYSA-N
MW491.56 g/mol
LogP2.55
Rot. Bonds5

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

4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxamide (PubChem CID 11705872) has the molecular formula C25H32F3N5O2 and a molecular weight of 491.56 g/mol. Its IUPAC name is 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
PubChem CID11705872
Molecular FormulaC25H32F3N5O2
Molecular Weight491.56 g/mol
Exact Mass491.25
IUPAC Name4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CC1)C(C3)C2
InChIInChI=1S/C25H32F3N5O2/c26-25(27,28)18-1-2-19(30-14-18)32-5-7-33(8-6-32)24(3-4-24)22(35)31-20-16-9-15-10-17(20)13-23(11-15,12-16)21(29)34/h1-2,14-17,20H,3-13H2,(H2,29,34)(H,31,35)
InChIKeyTZQSUCROPTURHG-UHFFFAOYSA-N
XLogP2.55
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide
CID 11670435
(2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 9868633
(2R)-N-(adamantan-2-yl)-1-(pyridin-2-yl)pyrrolidine-2-carboxamide
CID 46888868
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-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
4-{2-Methyl-2-[4-(5-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-propionylamino}-adamantane-1-carboxylic acid
CID 11504178
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-carboxamide
CID 11526993
4-{2-Cyclopropyl-2-[4-(5-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-acetylamino}-adamantane-1-carboxylic acid
CID 11533520
4-{2-[4-(5-Trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-butyrylamino}-adamantane-1-carboxylic acid amide
CID 11540493
4-({1-[4-(5-Trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-cyclobutanecarbonyl}-amino)-adamantane-1-carboxylic acid amide
CID 11555218

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxamide (CID 11705872) is 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxamide is NC(=O)C12CC3CC(C1)C(NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CC1)C(C3)C2.
What is the InChIKey of 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxamide?
The InChIKey is TZQSUCROPTURHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5O2/c26-25(27,28)18-1-2-19(30-14-18)32-5-7-33(8-6-32)24(3-4-24)22(35)31-20-16-9-15-10-17(20)13-23(11-15,12-16)21(29)34/h1-2,14-17,20H,3-13H2,(H2,29,34)(H,31,35).
What are the key properties of 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxamide?
4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxamide has a molecular weight of 491.56 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 11705872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).