N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-4-carboxamide

C14H19F3N4O — CID 122562699

IUPACN-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-4-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CNC(=O)C2CCCNCC2)n1
InChIInChI=1S/C14H19F3N4O/c1-9-7-11(14(15,16)17)21-12(20-9)8-19-13(22)10-3-2-5-18-6-4-10/h7,10,18H,2-6,8H2,1H3,(H,19,22)
InChIKeyLEYMMPDIZZXWDA-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.81
Rot. Bonds3

About N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-4-carboxamide

N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-4-carboxamide (PubChem CID 122562699) has the molecular formula C14H19F3N4O and a molecular weight of 316.33 g/mol. Its IUPAC name is N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-4-carboxamide.

Molecular Properties

Compound NameN-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-4-carboxamide
PubChem CID122562699
Molecular FormulaC14H19F3N4O
Molecular Weight316.33 g/mol
Exact Mass316.15
IUPAC NameN-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-4-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CNC(=O)C2CCCNCC2)n1
InChIInChI=1S/C14H19F3N4O/c1-9-7-11(14(15,16)17)21-12(20-9)8-19-13(22)10-3-2-5-18-6-4-10/h7,10,18H,2-6,8H2,1H3,(H,19,22)
InChIKeyLEYMMPDIZZXWDA-UHFFFAOYSA-N
XLogP1.81
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide
CID 97456255
N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide;hydrochloride
CID 154900615
3-[(2R)-1-methylpiperidin-2-yl]-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]propanamide
CID 97210003
(1S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide
CID 95986255
2-(1-ethylpiperidin-4-yl)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]acetamide
CID 72939700
N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-piperidin-4-ylacetamide
CID 92632152
(2S)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridin-2-ylpiperidine-1-carboxamide
CID 126444471
N-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-4-carboxamide
CID 61044449
N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]oxolane-2-carboxamide
CID 91772807
(4aR,6S,8aR)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 163333468
N-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-4-carboxamide;dihydrochloride
CID 119839235
(4aR,6S,8aS)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride
CID 154921270

Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-4-carboxamide?
The IUPAC name of N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-4-carboxamide (CID 122562699) is N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-4-carboxamide.
What is the SMILES notation for N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-4-carboxamide?
The canonical SMILES for N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-4-carboxamide is Cc1cc(C(F)(F)F)nc(CNC(=O)C2CCCNCC2)n1.
What is the InChIKey of N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-4-carboxamide?
The InChIKey is LEYMMPDIZZXWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O/c1-9-7-11(14(15,16)17)21-12(20-9)8-19-13(22)10-3-2-5-18-6-4-10/h7,10,18H,2-6,8H2,1H3,(H,19,22).
What are the key properties of N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-4-carboxamide?
N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-4-carboxamide has a molecular weight of 316.33 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-4-carboxamide is sourced from PubChem (CID 122562699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).