N-ethyl-5-[[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidin-2-amine

C21H27F3N4 — CID 95553794

IUPACN-ethyl-5-[[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidin-2-amine
SMILESCCNc1ncc(CN2CCC[C@@H](CCc3ccccc3C(F)(F)F)C2)cn1
InChIInChI=1S/C21H27F3N4/c1-2-25-20-26-12-17(13-27-20)15-28-11-5-6-16(14-28)9-10-18-7-3-4-8-19(18)21(22,23)24/h3-4,7-8,12-13,16H,2,5-6,9-11,14-15H2,1H3,(H,25,26,27)/t16-/m0/s1
InChIKeyKKUGLTANKPNSLD-INIZCTEOSA-N
MW392.47 g/mol
LogP4.77
Rot. Bonds7

About N-ethyl-5-[[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidin-2-amine

N-ethyl-5-[[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidin-2-amine (PubChem CID 95553794) has the molecular formula C21H27F3N4 and a molecular weight of 392.47 g/mol. Its IUPAC name is N-ethyl-5-[[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-ethyl-5-[[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidin-2-amine
PubChem CID95553794
Molecular FormulaC21H27F3N4
Molecular Weight392.47 g/mol
Exact Mass392.22
IUPAC NameN-ethyl-5-[[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidin-2-amine
SMILESCCNc1ncc(CN2CCC[C@@H](CCc3ccccc3C(F)(F)F)C2)cn1
InChIInChI=1S/C21H27F3N4/c1-2-25-20-26-12-17(13-27-20)15-28-11-5-6-16(14-28)9-10-18-7-3-4-8-19(18)21(22,23)24/h3-4,7-8,12-13,16H,2,5-6,9-11,14-15H2,1H3,(H,25,26,27)/t16-/m0/s1
InChIKeyKKUGLTANKPNSLD-INIZCTEOSA-N
XLogP4.77
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-5-[[(3R)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]methyl]pyrimidin-2-amine
CID 95455929
4-[[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyridine
CID 95545419
5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-ethylpyrimidin-2-amine
CID 95562692
3-[[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyridin-2-amine
CID 95558692
N-ethyl-3-[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propanamide
CID 95720669
5-methyl-3-[[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95722364
N-methyl-2-[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]acetamide
CID 95714450
N-methyl-5-[[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]furan-2-carboxamide
CID 95708474
(3S)-N-ethyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxamide
CID 95714573
5-[[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine
CID 95556773
N-methyl-N-propan-2-yl-2-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]acetamide
CID 56915391
1-[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one
CID 95136879

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidin-2-amine?
The IUPAC name of N-ethyl-5-[[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidin-2-amine (CID 95553794) is N-ethyl-5-[[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-ethyl-5-[[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-ethyl-5-[[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidin-2-amine is CCNc1ncc(CN2CCC[C@@H](CCc3ccccc3C(F)(F)F)C2)cn1.
What is the InChIKey of N-ethyl-5-[[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidin-2-amine?
The InChIKey is KKUGLTANKPNSLD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27F3N4/c1-2-25-20-26-12-17(13-27-20)15-28-11-5-6-16(14-28)9-10-18-7-3-4-8-19(18)21(22,23)24/h3-4,7-8,12-13,16H,2,5-6,9-11,14-15H2,1H3,(H,25,26,27)/t16-/m0/s1.
What are the key properties of N-ethyl-5-[[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidin-2-amine?
N-ethyl-5-[[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidin-2-amine has a molecular weight of 392.47 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 95553794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).