(1S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide

C15H18F3N3O — CID 95986255

IUPAC(1S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)[C@@H]2CC=CCC2)n1
InChIInChI=1S/C15H18F3N3O/c1-10-9-12(15(16,17)18)21-13(20-10)7-8-19-14(22)11-5-3-2-4-6-11/h2-3,9,11H,4-8H2,1H3,(H,19,22)/t11-/m1/s1
InChIKeyPHSSPZPTOYQLJN-LLVKDONJSA-N
MW313.32 g/mol
LogP2.82
Rot. Bonds4

About (1S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide

(1S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 95986255) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is (1S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide
PubChem CID95986255
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC Name(1S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)[C@@H]2CC=CCC2)n1
InChIInChI=1S/C15H18F3N3O/c1-10-9-12(15(16,17)18)21-13(20-10)7-8-19-14(22)11-5-3-2-4-6-11/h2-3,9,11H,4-8H2,1H3,(H,19,22)/t11-/m1/s1
InChIKeyPHSSPZPTOYQLJN-LLVKDONJSA-N
XLogP2.82
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97273214
N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]oxolane-2-carboxamide
CID 91772807
(1S,3aS,6aS)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide
CID 154567785
(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
3-ethyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 91787691
(1S)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 124754580
(3R)-3-(dimethylamino)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidine-1-carboxamide
CID 126452220
(3S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 25288091
(1R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]cyclohex-3-ene-1-carboxamide
CID 136782473
5-(difluoromethyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1H-pyrazole-3-carboxamide
CID 91765764
N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-4-carboxamide
CID 122562699
(1S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclohex-3-ene-1-carboxamide
CID 94182966

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide (CID 95986255) is (1S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide is Cc1cc(C(F)(F)F)nc(CCNC(=O)[C@@H]2CC=CCC2)n1.
What is the InChIKey of (1S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is PHSSPZPTOYQLJN-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18F3N3O/c1-10-9-12(15(16,17)18)21-13(20-10)7-8-19-14(22)11-5-3-2-4-6-11/h2-3,9,11H,4-8H2,1H3,(H,19,22)/t11-/m1/s1.
What are the key properties of (1S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 313.32 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 95986255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).