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

C20H20F3N5O — CID 90654582

IUPAC(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3ccnc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C20H20F3N5O/c21-20(22,23)19-26-10-8-17(27-19)28-11-1-2-16(13-28)18(29)25-9-7-14-3-5-15(12-24)6-4-14/h3-6,8,10,16H,1-2,7,9,11,13H2,(H,25,29)/t16-/m1/s1
InChIKeyZUQMHPRZNXJLGK-MRXNPFEDSA-N
MW403.41 g/mol
LogP2.94
Rot. Bonds5

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

(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 90654582) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID90654582
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3ccnc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C20H20F3N5O/c21-20(22,23)19-26-10-8-17(27-19)28-11-1-2-16(13-28)18(29)25-9-7-14-3-5-15(12-24)6-4-14/h3-6,8,10,16H,1-2,7,9,11,13H2,(H,25,29)/t16-/m1/s1
InChIKeyZUQMHPRZNXJLGK-MRXNPFEDSA-N
XLogP2.94
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 90654582) is (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide is N#Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3ccnc(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is ZUQMHPRZNXJLGK-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H20F3N5O/c21-20(22,23)19-26-10-8-17(27-19)28-11-1-2-16(13-28)18(29)25-9-7-14-3-5-15(12-24)6-4-14/h3-6,8,10,16H,1-2,7,9,11,13H2,(H,25,29)/t16-/m1/s1.
What are the key properties of (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide?
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 403.41 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 90654582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).