(2R)-5-amino-2-ethyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one

C16H24F3N5O — CID 129171682

IUPAC(2R)-5-amino-2-ethyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one
SMILESCC[C@H](CCCN)C(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C16H24F3N5O/c1-2-12(4-3-5-20)15(25)24-8-6-23(7-9-24)14-10-13(16(17,18)19)21-11-22-14/h10-12H,2-9,20H2,1H3/t12-/m1/s1
InChIKeyPXRFUACYDSVUQV-GFCCVEGCSA-N
MW359.40 g/mol
LogP1.91
Rot. Bonds6

About (2R)-5-amino-2-ethyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one

(2R)-5-amino-2-ethyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one (PubChem CID 129171682) has the molecular formula C16H24F3N5O and a molecular weight of 359.40 g/mol. Its IUPAC name is (2R)-5-amino-2-ethyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name(2R)-5-amino-2-ethyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one
PubChem CID129171682
Molecular FormulaC16H24F3N5O
Molecular Weight359.40 g/mol
Exact Mass359.19
IUPAC Name(2R)-5-amino-2-ethyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one
SMILESCC[C@H](CCCN)C(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C16H24F3N5O/c1-2-12(4-3-5-20)15(25)24-8-6-23(7-9-24)14-10-13(16(17,18)19)21-11-22-14/h10-12H,2-9,20H2,1H3/t12-/m1/s1
InChIKeyPXRFUACYDSVUQV-GFCCVEGCSA-N
XLogP1.91
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-(4-(2-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3-(cyclohexylmethyl)urea
CID 44409730
US9624218, Example 16
CID 138374302
N-cycloheptyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91892455
N-(4-methylcyclohexyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91809779
N-cycloheptyl-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91809845
N-cyclooctyl-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91809897
1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 2777795
[5-(Trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
CID 2810209
(4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56882488
2-(Cyclopropylmethyl)-9-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70710773
9-(2-Amino-6-methylpyrimidin-4-yl)-2-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70756233
2-[9-(6-Methyl-2-propylpyrimidin-4-yl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetamide
CID 70783821

Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-2-ethyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one?
The IUPAC name of (2R)-5-amino-2-ethyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one (CID 129171682) is (2R)-5-amino-2-ethyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one.
What is the SMILES notation for (2R)-5-amino-2-ethyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one?
The canonical SMILES for (2R)-5-amino-2-ethyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one is CC[C@H](CCCN)C(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1.
What is the InChIKey of (2R)-5-amino-2-ethyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one?
The InChIKey is PXRFUACYDSVUQV-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H24F3N5O/c1-2-12(4-3-5-20)15(25)24-8-6-23(7-9-24)14-10-13(16(17,18)19)21-11-22-14/h10-12H,2-9,20H2,1H3/t12-/m1/s1.
What are the key properties of (2R)-5-amino-2-ethyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one?
(2R)-5-amino-2-ethyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one has a molecular weight of 359.40 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-amino-2-ethyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 129171682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).