(3R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide

C20H21F6N5O — CID 146233613

IUPAC(3R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
SMILESNc1cc(N2CCC[C@@H](C(=O)NCCc3ccc(C(F)(F)F)cc3)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C20H21F6N5O/c21-19(22,23)14-5-3-12(4-6-14)7-8-28-17(32)13-2-1-9-31(11-13)16-10-15(27)29-18(30-16)20(24,25)26/h3-6,10,13H,1-2,7-9,11H2,(H,28,32)(H2,27,29,30)/t13-/m1/s1
InChIKeyUYTUMZKERMBYJP-CYBMUJFWSA-N
MW461.41 g/mol
LogP3.67
Rot. Bonds5

About (3R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide

(3R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide (PubChem CID 146233613) has the molecular formula C20H21F6N5O and a molecular weight of 461.41 g/mol. Its IUPAC name is (3R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
PubChem CID146233613
Molecular FormulaC20H21F6N5O
Molecular Weight461.41 g/mol
Exact Mass461.17
IUPAC Name(3R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
SMILESNc1cc(N2CCC[C@@H](C(=O)NCCc3ccc(C(F)(F)F)cc3)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C20H21F6N5O/c21-19(22,23)14-5-3-12(4-6-14)7-8-28-17(32)13-2-1-9-31(11-13)16-10-15(27)29-18(30-16)20(24,25)26/h3-6,10,13H,1-2,7-9,11H2,(H,28,32)(H2,27,29,30)/t13-/m1/s1
InChIKeyUYTUMZKERMBYJP-CYBMUJFWSA-N
XLogP3.67
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654587
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(oxetan-3-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654589
1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 3224241
N-{[1-(3-phenylpropanoyl)piperidin-4-yl]methyl}pyrimidin-2-amine
CID 16109399
1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 44182947
1-[2-methyl-6-(methylamino)-4-pyrimidinyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-4-piperidinecarboxamide
CID 44188851
1-[6-methyl-2-(methylamino)-4-pyrimidinyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-4-piperidinecarboxamide
CID 44188852
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-phenylcyclohexanecarboxamide
CID 73670899
1-Benzyl-N-(4-(4-(2-(tert-butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)piperidine-4-carboxamide
CID 73671062
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 90654566
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 90654581
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654582

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide (CID 146233613) is (3R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide is Nc1cc(N2CCC[C@@H](C(=O)NCCc3ccc(C(F)(F)F)cc3)C2)nc(C(F)(F)F)n1.
What is the InChIKey of (3R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide?
The InChIKey is UYTUMZKERMBYJP-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21F6N5O/c21-19(22,23)14-5-3-12(4-6-14)7-8-28-17(32)13-2-1-9-31(11-13)16-10-15(27)29-18(30-16)20(24,25)26/h3-6,10,13H,1-2,7-9,11H2,(H,28,32)(H2,27,29,30)/t13-/m1/s1.
What are the key properties of (3R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide?
(3R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide has a molecular weight of 461.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 146233613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).