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

C20H19ClF3N5O — CID 145433479

IUPAC(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3cc(Cl)nc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C20H19ClF3N5O/c21-16-10-17(28-19(27-16)20(22,23)24)29-9-1-2-15(12-29)18(30)26-8-7-13-3-5-14(11-25)6-4-13/h3-6,10,15H,1-2,7-9,12H2,(H,26,30)/t15-/m1/s1
InChIKeyPMLUKALIKLHPFC-OAHLLOKOSA-N
MW437.85 g/mol
LogP3.60
Rot. Bonds5

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

(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide (PubChem CID 145433479) has the molecular formula C20H19ClF3N5O and a molecular weight of 437.85 g/mol. Its IUPAC name is (3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide
PubChem CID145433479
Molecular FormulaC20H19ClF3N5O
Molecular Weight437.85 g/mol
Exact Mass437.12
IUPAC Name(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3cc(Cl)nc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C20H19ClF3N5O/c21-16-10-17(28-19(27-16)20(22,23)24)29-9-1-2-15(12-29)18(30)26-8-7-13-3-5-14(11-25)6-4-13/h3-6,10,15H,1-2,7-9,12H2,(H,26,30)/t15-/m1/s1
InChIKeyPMLUKALIKLHPFC-OAHLLOKOSA-N
XLogP3.60
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.85
LogP ≤ 53.60
H-Bond Donors ≤ 51
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-[2-methyl-6-(methylamino)-4-pyrimidinyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-4-piperidinecarboxamide
CID 44188851
(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
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654586
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-2-carboxamide
CID 90654563
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654564
(2R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654565
(2R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 90654567
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90654577

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide (CID 145433479) is (3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide is N#Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3cc(Cl)nc(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of (3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is PMLUKALIKLHPFC-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19ClF3N5O/c21-16-10-17(28-19(27-16)20(22,23)24)29-9-1-2-15(12-29)18(30)26-8-7-13-3-5-14(11-25)6-4-13/h3-6,10,15H,1-2,7-9,12H2,(H,26,30)/t15-/m1/s1.
What are the key properties of (3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide?
(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 437.85 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 145433479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).