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

C25H30F3N7O — CID 90654584

IUPAC(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCN1CCN(c2cc(C(F)(F)F)nc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)cc4)C3)n2)CC1
InChIInChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)22-15-21(25(26,27)28)31-24(32-22)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
InChIKeyVXHHIPNHNBMMJV-HXUWFJFHSA-N
MW501.56 g/mol
LogP2.69
Rot. Bonds6

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

(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 90654584) has the molecular formula C25H30F3N7O and a molecular weight of 501.56 g/mol. Its IUPAC name is (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID90654584
Molecular FormulaC25H30F3N7O
Molecular Weight501.56 g/mol
Exact Mass501.25
IUPAC Name(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCN1CCN(c2cc(C(F)(F)F)nc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)cc4)C3)n2)CC1
InChIInChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)22-15-21(25(26,27)28)31-24(32-22)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
InChIKeyVXHHIPNHNBMMJV-HXUWFJFHSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide (CID 90654584) is (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide is CN1CCN(c2cc(C(F)(F)F)nc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)cc4)C3)n2)CC1.
What is the InChIKey of (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is VXHHIPNHNBMMJV-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)22-15-21(25(26,27)28)31-24(32-22)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1.
What are the key properties of (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide?
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 501.56 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 90654584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).