(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-2-carboxamide

C25H30F3N7O — CID 90654563

IUPAC(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-2-carboxamide
SMILESCN1CCN(c2cc(N3CCCC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C25H30F3N7O/c1-33-12-14-34(15-13-33)21-16-22(32-24(31-21)25(26,27)28)35-11-3-2-4-20(35)23(36)30-10-9-18-5-7-19(17-29)8-6-18/h5-8,16,20H,2-4,9-15H2,1H3,(H,30,36)/t20-/m0/s1
InChIKeyJNWZPZQICCVLFU-FQEVSTJZSA-N
MW501.56 g/mol
LogP2.84
Rot. Bonds6

About (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-2-carboxamide

(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-2-carboxamide (PubChem CID 90654563) has the molecular formula C25H30F3N7O and a molecular weight of 501.56 g/mol. Its IUPAC name is (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-2-carboxamide
PubChem CID90654563
Molecular FormulaC25H30F3N7O
Molecular Weight501.56 g/mol
Exact Mass501.25
IUPAC Name(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-2-carboxamide
SMILESCN1CCN(c2cc(N3CCCC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C25H30F3N7O/c1-33-12-14-34(15-13-33)21-16-22(32-24(31-21)25(26,27)28)35-11-3-2-4-20(35)23(36)30-10-9-18-5-7-19(17-29)8-6-18/h5-8,16,20H,2-4,9-15H2,1H3,(H,30,36)/t20-/m0/s1
InChIKeyJNWZPZQICCVLFU-FQEVSTJZSA-N
XLogP2.84
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(pyrimidin-2-yl)phenyl]ethyl]amino}pentanamide
CID 10216231
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654587
2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118630925
(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
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-[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
2,4-diamino-6-[[(1S)-1-[7-fluoro-3-(3-methylphenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118630909
2,4-diamino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-7-fluoro-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118630937

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-2-carboxamide (CID 90654563) is (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-2-carboxamide is CN1CCN(c2cc(N3CCCC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-2-carboxamide?
The InChIKey is JNWZPZQICCVLFU-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30F3N7O/c1-33-12-14-34(15-13-33)21-16-22(32-24(31-21)25(26,27)28)35-11-3-2-4-20(35)23(36)30-10-9-18-5-7-19(17-29)8-6-18/h5-8,16,20H,2-4,9-15H2,1H3,(H,30,36)/t20-/m0/s1.
What are the key properties of (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-2-carboxamide?
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-2-carboxamide has a molecular weight of 501.56 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-2-carboxamide is sourced from PubChem (CID 90654563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).