N-(5-amino-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide

C23H32F3N5O — CID 66628502

IUPACN-(5-amino-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
SMILESCC(C(=O)NC1C2CC3CC1CC(N)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C23H32F3N5O/c1-14(21(32)29-20-16-8-15-9-17(20)12-22(27,10-15)11-16)30-4-6-31(7-5-30)19-3-2-18(13-28-19)23(24,25)26/h2-3,13-17,20H,4-12,27H2,1H3,(H,29,32)
InChIKeyALKDMGNOCZXFJW-UHFFFAOYSA-N
MW451.54 g/mol
LogP2.63
Rot. Bonds4

About N-(5-amino-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide

N-(5-amino-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide (PubChem CID 66628502) has the molecular formula C23H32F3N5O and a molecular weight of 451.54 g/mol. Its IUPAC name is N-(5-amino-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(5-amino-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
PubChem CID66628502
Molecular FormulaC23H32F3N5O
Molecular Weight451.54 g/mol
Exact Mass451.26
IUPAC NameN-(5-amino-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
SMILESCC(C(=O)NC1C2CC3CC1CC(N)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C23H32F3N5O/c1-14(21(32)29-20-16-8-15-9-17(20)12-22(27,10-15)11-16)30-4-6-31(7-5-30)19-3-2-18(13-28-19)23(24,25)26/h2-3,13-17,20H,4-12,27H2,1H3,(H,29,32)
InChIKeyALKDMGNOCZXFJW-UHFFFAOYSA-N
XLogP2.63
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,3S)-5-hydroxy-2-adamantyl]-2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanamide
CID 11618212
methyl (3S,5R)-4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylate
CID 25242178
N-(3,5-dimethoxyphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 17427733
(2S)-N-(4-sulfamoylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 29431320
(2R)-N-(3-acetylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 9288536
N-(4-bromo-2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 46562896
N-prop-2-enyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 51243330
N-[2-(trifluoromethyl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 24507173
(2S)-N-(2,5-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 26375799
N-(cyclohexylmethyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 46615203
N-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 42891930
(2S)-N-(2,6-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 31482613

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide?
The IUPAC name of N-(5-amino-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide (CID 66628502) is N-(5-amino-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-(5-amino-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-(5-amino-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide is CC(C(=O)NC1C2CC3CC1CC(N)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of N-(5-amino-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide?
The InChIKey is ALKDMGNOCZXFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N5O/c1-14(21(32)29-20-16-8-15-9-17(20)12-22(27,10-15)11-16)30-4-6-31(7-5-30)19-3-2-18(13-28-19)23(24,25)26/h2-3,13-17,20H,4-12,27H2,1H3,(H,29,32).
What are the key properties of N-(5-amino-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide?
N-(5-amino-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide has a molecular weight of 451.54 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 66628502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).