1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-N-pentylpiperidine-4-carboxamide

C18H28F3N5O — CID 87014676

IUPAC1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-N-pentylpiperidine-4-carboxamide
SMILESCCCCCNC(=O)C1CCN(c2nc(N(C)C)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H28F3N5O/c1-4-5-6-9-22-16(27)13-7-10-26(11-8-13)17-23-14(18(19,20)21)12-15(24-17)25(2)3/h12-13H,4-11H2,1-3H3,(H,22,27)
InChIKeyROFBAHYRQGYMQI-UHFFFAOYSA-N
MW387.45 g/mol
LogP3.08
Rot. Bonds7

About 1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-N-pentylpiperidine-4-carboxamide

1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-N-pentylpiperidine-4-carboxamide (PubChem CID 87014676) has the molecular formula C18H28F3N5O and a molecular weight of 387.45 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-N-pentylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-N-pentylpiperidine-4-carboxamide
PubChem CID87014676
Molecular FormulaC18H28F3N5O
Molecular Weight387.45 g/mol
Exact Mass387.22
IUPAC Name1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-N-pentylpiperidine-4-carboxamide
SMILESCCCCCNC(=O)C1CCN(c2nc(N(C)C)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H28F3N5O/c1-4-5-6-9-22-16(27)13-7-10-26(11-8-13)17-23-14(18(19,20)21)12-15(24-17)25(2)3/h12-13H,4-11H2,1-3H3,(H,22,27)
InChIKeyROFBAHYRQGYMQI-UHFFFAOYSA-N
XLogP3.08
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-(4-(2-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-1,1-diethylurea
CID 44409731
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid cyclopropylamide
CID 3223293
1-(4,6-dimethylpyrimidin-2-yl)-N-ethylpiperidine-3-carboxamide
CID 3224256
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid (1,1-dimethyl-propyl)-amide
CID 653435
1-(4-(4-(2-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3-(cyclohexylmethyl)urea
CID 44409730
1-Tert-butyl-3-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)urea
CID 44409890
1-(4-(4-(2-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3-neopentylurea
CID 44409891
N-butyl-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223312
1-(4,6-dimethylpyrimidin-2-yl)-N-propan-2-ylpiperidine-3-carboxamide
CID 3224231
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-methylpiperazine-1-carboxamide
CID 73669717
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-ethylpiperazine-1-carboxamide
CID 73669718
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-(cyclopropylmethyl)piperazine-1-carboxamide
CID 73669893

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-N-pentylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-N-pentylpiperidine-4-carboxamide (CID 87014676) is 1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-N-pentylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-N-pentylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-N-pentylpiperidine-4-carboxamide is CCCCCNC(=O)C1CCN(c2nc(N(C)C)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-N-pentylpiperidine-4-carboxamide?
The InChIKey is ROFBAHYRQGYMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N5O/c1-4-5-6-9-22-16(27)13-7-10-26(11-8-13)17-23-14(18(19,20)21)12-15(24-17)25(2)3/h12-13H,4-11H2,1-3H3,(H,22,27).
What are the key properties of 1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-N-pentylpiperidine-4-carboxamide?
1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-N-pentylpiperidine-4-carboxamide has a molecular weight of 387.45 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-N-pentylpiperidine-4-carboxamide is sourced from PubChem (CID 87014676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).