phenyl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone

C23H27F3N4O — CID 95331350

IUPACphenyl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCCCC[C@@H]1C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C23H27F3N4O/c24-23(25,26)20-10-13-27-22(28-20)29-15-11-17(12-16-29)19-9-5-2-6-14-30(19)21(31)18-7-3-1-4-8-18/h1,3-4,7-8,10,13,17,19H,2,5-6,9,11-12,14-16H2/t19-/m1/s1
InChIKeyPNWRIIFFLADSOR-LJQANCHMSA-N
MW432.49 g/mol
LogP4.80
Rot. Bonds3

About phenyl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone

phenyl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone (PubChem CID 95331350) has the molecular formula C23H27F3N4O and a molecular weight of 432.49 g/mol. Its IUPAC name is phenyl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone
PubChem CID95331350
Molecular FormulaC23H27F3N4O
Molecular Weight432.49 g/mol
Exact Mass432.21
IUPAC Namephenyl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCCCC[C@@H]1C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C23H27F3N4O/c24-23(25,26)20-10-13-27-22(28-20)29-15-11-17(12-16-29)19-9-5-2-6-14-30(19)21(31)18-7-3-1-4-8-18/h1,3-4,7-8,10,13,17,19H,2,5-6,9,11-12,14-16H2/t19-/m1/s1
InChIKeyPNWRIIFFLADSOR-LJQANCHMSA-N
XLogP4.80
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

oxan-4-yl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone
CID 95327965
phenyl-[(2R)-2-(1-quinoxalin-2-ylpiperidin-4-yl)azepan-1-yl]methanone
CID 95346656
phenyl-[(2R)-2-piperidin-4-ylazepan-1-yl]methanone
CID 95241507
[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 67365390
3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
CID 36724245
N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 148748601
[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol
CID 26986145
2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid
CID 67364339
pyridin-3-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methanone
CID 72933635
pyridin-3-yl-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methanone
CID 97153254
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754
methyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
CID 112731125

Frequently Asked Questions

What is the IUPAC name of phenyl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone?
The IUPAC name of phenyl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone (CID 95331350) is phenyl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone.
What is the SMILES notation for phenyl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone?
The canonical SMILES for phenyl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone is O=C(c1ccccc1)N1CCCCC[C@@H]1C1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of phenyl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone?
The InChIKey is PNWRIIFFLADSOR-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27F3N4O/c24-23(25,26)20-10-13-27-22(28-20)29-15-11-17(12-16-29)19-9-5-2-6-14-30(19)21(31)18-7-3-1-4-8-18/h1,3-4,7-8,10,13,17,19H,2,5-6,9,11-12,14-16H2/t19-/m1/s1.
What are the key properties of phenyl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone?
phenyl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone has a molecular weight of 432.49 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone is sourced from PubChem (CID 95331350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).